tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate

C15H29N3O2S — CID 84556062

IUPACtert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate
SMILESCC1CCCCC1NC(=S)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O2S/c1-11-7-5-6-8-12(11)18-13(21)16-9-10-17-14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,19)(H2,16,18,21)
InChIKeySTKVILHMJANJKX-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate (PubChem CID 84556062) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate
PubChem CID84556062
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Nametert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate
SMILESCC1CCCCC1NC(=S)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O2S/c1-11-7-5-6-8-12(11)18-13(21)16-9-10-17-14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,19)(H2,16,18,21)
InChIKeySTKVILHMJANJKX-UHFFFAOYSA-N
XLogP2.55
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[2-[(2-methylcyclohexyl)methylamino]ethyl]carbamate
CID 112688812
methyl N-(2-methylcyclohexyl)carbamate
CID 58423091
tert-butyl N-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioylamino]ethyl]carbamate
CID 84556059
tert-butyl N-[2-[(2-methylcyclohexyl)amino]butyl]carbamate
CID 107250925
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
CID 107241352
tert-butyl N-[2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl]carbamate
CID 115607086
tert-butyl N-[5-methoxy-4-[(2-methylcyclohexyl)amino]pentyl]carbamate
CID 103387264
tert-butyl N-[3-[(2-methylcyclohexyl)amino]cyclobutyl]carbamate
CID 80559219
tert-butyl N-(3-cyclobutyl-3-oxopropyl)carbamate
CID 66787499
N-(2-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604907
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate (CID 84556062) is tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate is CC1CCCCC1NC(=S)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is STKVILHMJANJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-11-7-5-6-8-12(11)18-13(21)16-9-10-17-14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,19)(H2,16,18,21).
What are the key properties of tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 315.48 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84556062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).