benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate

C18H19N3O2S — CID 169471954

IUPACbenzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
SMILESNC(=S)Nc1ccc(C=CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19N3O2S/c19-17(24)21-16-10-8-14(9-11-16)7-4-12-20-18(22)23-13-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,20,22)(H3,19,21,24)
InChIKeyXKGFWEWGLNYZFB-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.28
Rot. Bonds6

About benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate

benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate (PubChem CID 169471954) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
PubChem CID169471954
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Namebenzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
SMILESNC(=S)Nc1ccc(C=CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H19N3O2S/c19-17(24)21-16-10-8-14(9-11-16)7-4-12-20-18(22)23-13-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,20,22)(H3,19,21,24)
InChIKeyXKGFWEWGLNYZFB-UHFFFAOYSA-N
XLogP3.28
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169467841
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
CID 170494713
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
CID 170494383
benzyl N-[3-(4-butylphenyl)prop-2-enyl]carbamate
CID 169471837
benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate
CID 169471719
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
benzyl N-[3-[4-(2-methoxyphenyl)phenyl]prop-2-enyl]carbamate
CID 169472783
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate (CID 169471954) is benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate is NC(=S)Nc1ccc(C=CCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate?
The InChIKey is XKGFWEWGLNYZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c19-17(24)21-16-10-8-14(9-11-16)7-4-12-20-18(22)23-13-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,20,22)(H3,19,21,24).
What are the key properties of benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate?
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate has a molecular weight of 341.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169471954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).