(12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide

C23H23N3OS — CID 1112380

IUPAC(12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide
SMILESCc1ccc(NC(=S)N2CCn3c4c(c(=O)c5cc(C)ccc53)CC[C@@H]42)cc1
InChIInChI=1S/C23H23N3OS/c1-14-3-6-16(7-4-14)24-23(28)26-12-11-25-19-9-5-15(2)13-18(19)22(27)17-8-10-20(26)21(17)25/h3-7,9,13,20H,8,10-12H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyYSCHXGSAQHEOEQ-FQEVSTJZSA-N
MW389.52 g/mol
LogP4.32
Rot. Bonds1

About (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide

(12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide (PubChem CID 1112380) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide.

Molecular Properties

Compound Name(12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide
PubChem CID1112380
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name(12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide
SMILESCc1ccc(NC(=S)N2CCn3c4c(c(=O)c5cc(C)ccc53)CC[C@@H]42)cc1
InChIInChI=1S/C23H23N3OS/c1-14-3-6-16(7-4-14)24-23(28)26-12-11-25-19-9-5-15(2)13-18(19)22(27)17-8-10-20(26)21(17)25/h3-7,9,13,20H,8,10-12H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyYSCHXGSAQHEOEQ-FQEVSTJZSA-N
XLogP4.32
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide with MolForge

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Related Compounds

12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
(5R)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
CID 1112377
(5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
CID 1112376
2-chloro-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone
CID 712165
N-(4-butoxyphenyl)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
CID 6612524
(4-methoxyphenyl)-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1257923
(2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1008234
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
(5S)-12-methyl-4-nitroso-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7059919
(2R)-2-methyl-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 8616214
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
(4aS,8aR)-N-(4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657632

Frequently Asked Questions

What is the IUPAC name of (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide?
The IUPAC name of (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide (CID 1112380) is (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide.
What is the SMILES notation for (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide?
The canonical SMILES for (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide is Cc1ccc(NC(=S)N2CCn3c4c(c(=O)c5cc(C)ccc53)CC[C@@H]42)cc1.
What is the InChIKey of (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide?
The InChIKey is YSCHXGSAQHEOEQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-14-3-6-16(7-4-14)24-23(28)26-12-11-25-19-9-5-15(2)13-18(19)22(27)17-8-10-20(26)21(17)25/h3-7,9,13,20H,8,10-12H2,1-2H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide?
(12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide has a molecular weight of 389.52 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-5-methyl-N-(4-methylphenyl)-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-13-carbothioamide is sourced from PubChem (CID 1112380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).