benzyl N-(3-thiocyanatopropyl)carbamate

C12H14N2O2S — CID 12015336

IUPACbenzyl N-(3-thiocyanatopropyl)carbamate
SMILESN#CSCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H14N2O2S/c13-10-17-8-4-7-14-12(15)16-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2,(H,14,15)
InChIKeyHCUSZHAZDLHDRV-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.52
Rot. Bonds6

About benzyl N-(3-thiocyanatopropyl)carbamate

benzyl N-(3-thiocyanatopropyl)carbamate (PubChem CID 12015336) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is benzyl N-(3-thiocyanatopropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-thiocyanatopropyl)carbamate
PubChem CID12015336
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namebenzyl N-(3-thiocyanatopropyl)carbamate
SMILESN#CSCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H14N2O2S/c13-10-17-8-4-7-14-12(15)16-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2,(H,14,15)
InChIKeyHCUSZHAZDLHDRV-UHFFFAOYSA-N
XLogP2.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze benzyl N-(3-thiocyanatopropyl)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

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
hydroxy-oxo-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
CID 19090886
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate
CID 162406820
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(4-isocyanobutyl)carbamate
CID 66524029

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-thiocyanatopropyl)carbamate?
The IUPAC name of benzyl N-(3-thiocyanatopropyl)carbamate (CID 12015336) is benzyl N-(3-thiocyanatopropyl)carbamate.
What is the SMILES notation for benzyl N-(3-thiocyanatopropyl)carbamate?
The canonical SMILES for benzyl N-(3-thiocyanatopropyl)carbamate is N#CSCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-thiocyanatopropyl)carbamate?
The InChIKey is HCUSZHAZDLHDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c13-10-17-8-4-7-14-12(15)16-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2,(H,14,15).
What are the key properties of benzyl N-(3-thiocyanatopropyl)carbamate?
benzyl N-(3-thiocyanatopropyl)carbamate has a molecular weight of 250.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-thiocyanatopropyl)carbamate is sourced from PubChem (CID 12015336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).