2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine

C19H25N5S — CID 122695636

IUPAC2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N=C(N)N)nc2cc13
InChIInChI=1S/C19H25N5S/c1-24-7-6-19-5-3-2-4-12(19)15(24)8-11-9-16-14(10-13(11)19)22-18(25-16)23-17(20)21/h9-10,12,15H,2-8H2,1H3,(H4,20,21,22,23)/t12-,15+,19+/m0/s1
InChIKeyUVHUCUKOWJBUGQ-IOHHAYIISA-N
MW355.51 g/mol
LogP2.89
Rot. Bonds1

About 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine

2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine (PubChem CID 122695636) has the molecular formula C19H25N5S and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine.

Molecular Properties

Compound Name2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine
PubChem CID122695636
Molecular FormulaC19H25N5S
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC Name2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N=C(N)N)nc2cc13
InChIInChI=1S/C19H25N5S/c1-24-7-6-19-5-3-2-4-12(19)15(24)8-11-9-16-14(10-13(11)19)22-18(25-16)23-17(20)21/h9-10,12,15H,2-8H2,1H3,(H4,20,21,22,23)/t12-,15+,19+/m0/s1
InChIKeyUVHUCUKOWJBUGQ-IOHHAYIISA-N
XLogP2.89
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine with MolForge

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Related Compounds

(1R,12R,13R)-20-(cyclopropylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
CID 9798655
(1R,12R,13R)-20-(cyclobutylmethyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-amine
CID 11303119
(1S,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine
CID 10337395
(1R,12R,16R)-13-(cyclobutylmethyl)-1,16-dimethyl-7-thia-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-amine
CID 11186913
N''-Ethyl-aminothiazolo[5,4-b]-N-cyclopropylmethylmorphinan
CID 46928475
N''-Methylaminothiazolo[5,4-b]-N-cyclopropylmethylmorphinan
CID 46928478
N''-Methyl-aminothiazolo[5,4-b]-N-fluoropropylmorphinan
CID 51353736
N''-Ethyl-aminothiazolo[5,4-b]-N-fluoropropylmorphinan
CID 51353744
Aminothiazolo[5,4-b]-N-fluoropropylmorphinan
CID 51356293
Aminothiazolo[5,4-b]-N-(S)-tetrahydrofurylmethylmorphinan
CID 51356294
N''-Trifluoroethyl-aminothiazolo[5,4-b]-N-cyclopropylmethyl-morphinan
CID 51356295
N'',N''-Dimethyl-aminothiazolo[5,4-b]-N-cyclopropylmethylmorphinan
CID 51357420

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine?
The IUPAC name of 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine (CID 122695636) is 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine.
What is the SMILES notation for 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine?
The canonical SMILES for 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N=C(N)N)nc2cc13.
What is the InChIKey of 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine?
The InChIKey is UVHUCUKOWJBUGQ-IOHHAYIISA-N. The full InChI is InChI=1S/C19H25N5S/c1-24-7-6-19-5-3-2-4-12(19)15(24)8-11-9-16-14(10-13(11)19)22-18(25-16)23-17(20)21/h9-10,12,15H,2-8H2,1H3,(H4,20,21,22,23)/t12-,15+,19+/m0/s1.
What are the key properties of 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine?
2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine has a molecular weight of 355.51 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,12R,13R)-20-methyl-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]guanidine is sourced from PubChem (CID 122695636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).