O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate

C32H62N2O2S2 — CID 118660514

IUPACO-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate
SMILESCCCCCCCCCCOC(=S)NCC1(C)CC(NC(=S)OCCCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C32H62N2O2S2/c1-6-8-10-12-14-16-18-20-22-35-29(37)33-27-32(5)25-28(24-31(3,4)26-32)34-30(38)36-23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyCLLJJLPQZWZFEM-UHFFFAOYSA-N
MW570.99 g/mol
LogP9.64
Rot. Bonds21

About O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate

O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate (PubChem CID 118660514) has the molecular formula C32H62N2O2S2 and a molecular weight of 570.99 g/mol. Its IUPAC name is O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate.

Molecular Properties

Compound NameO-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate
PubChem CID118660514
Molecular FormulaC32H62N2O2S2
Molecular Weight570.99 g/mol
Exact Mass570.43
IUPAC NameO-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate
SMILESCCCCCCCCCCOC(=S)NCC1(C)CC(NC(=S)OCCCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C32H62N2O2S2/c1-6-8-10-12-14-16-18-20-22-35-29(37)33-27-32(5)25-28(24-31(3,4)26-32)34-30(38)36-23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyCLLJJLPQZWZFEM-UHFFFAOYSA-N
XLogP9.64
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.99
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate
CID 90207658
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
CID 170651561
6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
CID 176797629
butyl N-[(5-butoxy-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 142770238
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 101410739

Frequently Asked Questions

What is the IUPAC name of O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate?
The IUPAC name of O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate (CID 118660514) is O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate.
What is the SMILES notation for O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate?
The canonical SMILES for O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate is CCCCCCCCCCOC(=S)NCC1(C)CC(NC(=S)OCCCCCCCCCC)CC(C)(C)C1.
What is the InChIKey of O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate?
The InChIKey is CLLJJLPQZWZFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N2O2S2/c1-6-8-10-12-14-16-18-20-22-35-29(37)33-27-32(5)25-28(24-31(3,4)26-32)34-30(38)36-23-21-19-17-15-13-11-9-7-2/h28H,6-27H2,1-5H3,(H,33,37)(H,34,38).
What are the key properties of O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate?
O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate has a molecular weight of 570.99 g/mol, XLogP of 9.64, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate is sourced from PubChem (CID 118660514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).