N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide

C24H27NO2S — CID 100992129

IUPACN-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide
SMILESCC12CCC3C(C1)c1c(ccc(C(=S)NCc4ccccc4)c1OC3(C)C)O2
InChIInChI=1S/C24H27NO2S/c1-23(2)18-11-12-24(3)13-17(18)20-19(26-24)10-9-16(21(20)27-23)22(28)25-14-15-7-5-4-6-8-15/h4-10,17-18H,11-14H2,1-3H3,(H,25,28)
InChIKeyBGYDRYZWPZSWFH-UHFFFAOYSA-N
MW393.55 g/mol
LogP5.36
Rot. Bonds3

About N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide

N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide (PubChem CID 100992129) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide.

Molecular Properties

Compound NameN-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide
PubChem CID100992129
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC NameN-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide
SMILESCC12CCC3C(C1)c1c(ccc(C(=S)NCc4ccccc4)c1OC3(C)C)O2
InChIInChI=1S/C24H27NO2S/c1-23(2)18-11-12-24(3)13-17(18)20-19(26-24)10-9-16(21(20)27-23)22(28)25-14-15-7-5-4-6-8-15/h4-10,17-18H,11-14H2,1-3H3,(H,25,28)
InChIKeyBGYDRYZWPZSWFH-UHFFFAOYSA-N
XLogP5.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone
CID 100885303
1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine
CID 166833008
(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one
CID 102294975
N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide
CID 76527206
(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol
CID 15286150
N-benzyl-2,4-dihydroxybenzenecarbothioamide
CID 135513653
3-benzyl-1,1-diethylthiourea
CID 10922120
N-benzylethanethioamide
CID 3598879
1-benzyl-3-(2,2-dimethylcyclohexyl)urea
CID 103751631
(E)-1-[(1S,4R,5S,13S)-9-hydroxy-1,5-dimethyl-5-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-3-phenylprop-2-en-1-one
CID 25068112
1-benzyl-3-[(4-methyloxan-4-yl)methyl]urea
CID 103742697
(2R,4aS,10bS)-5,5-dimethyl-2-(2-phenylethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-10-ol
CID 110146077

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide?
The IUPAC name of N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide (CID 100992129) is N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide.
What is the SMILES notation for N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide?
The canonical SMILES for N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide is CC12CCC3C(C1)c1c(ccc(C(=S)NCc4ccccc4)c1OC3(C)C)O2.
What is the InChIKey of N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide?
The InChIKey is BGYDRYZWPZSWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-23(2)18-11-12-24(3)13-17(18)20-19(26-24)10-9-16(21(20)27-23)22(28)25-14-15-7-5-4-6-8-15/h4-10,17-18H,11-14H2,1-3H3,(H,25,28).
What are the key properties of N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide?
N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide has a molecular weight of 393.55 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-triene-8-carbothioamide is sourced from PubChem (CID 100992129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).