benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate

C18H21N3O4S — CID 171856289

IUPACbenzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESNC(=S)Nc1cccc(C(O)C(O)CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H21N3O4S/c19-17(26)21-14-8-4-7-13(9-14)16(23)15(22)10-20-18(24)25-11-12-5-2-1-3-6-12/h1-9,15-16,22-23H,10-11H2,(H,20,24)(H3,19,21,26)
InChIKeyKVQQQKNQXZRWEK-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.66
Rot. Bonds7

About benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate

benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate (PubChem CID 171856289) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate
PubChem CID171856289
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namebenzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate
SMILESNC(=S)Nc1cccc(C(O)C(O)CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H21N3O4S/c19-17(26)21-14-8-4-7-13(9-14)16(23)15(22)10-20-18(24)25-11-12-5-2-1-3-6-12/h1-9,15-16,22-23H,10-11H2,(H,20,24)(H3,19,21,26)
InChIKeyKVQQQKNQXZRWEK-UHFFFAOYSA-N
XLogP1.66
TPSA116.84 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]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-[3-(3-anilinophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856903
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
benzyl N-[2,3-dihydroxy-3-(3-phenylmethoxyphenyl)propyl]carbamate
CID 171856933
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856655
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
CID 171856533
benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856245
benzyl N-[3-(4-fluoro-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855820

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate (CID 171856289) is benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate is NC(=S)Nc1cccc(C(O)C(O)CNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate?
The InChIKey is KVQQQKNQXZRWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c19-17(26)21-14-8-4-7-13(9-14)16(23)15(22)10-20-18(24)25-11-12-5-2-1-3-6-12/h1-9,15-16,22-23H,10-11H2,(H,20,24)(H3,19,21,26).
What are the key properties of benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate has a molecular weight of 375.45 g/mol, XLogP of 1.66, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-(carbamothioylamino)phenyl]-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).