benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate

C19H18N2O2S — CID 170462528

IUPACbenzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
SMILESNC(=S)c1ccccc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O2S/c20-18(24)17-12-5-4-10-16(17)11-6-7-13-21-19(22)23-14-15-8-2-1-3-9-15/h1-5,8-10,12H,7,13-14H2,(H2,20,24)(H,21,22)
InChIKeyOWYTYVMVSVEPLN-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.99
Rot. Bonds5

About benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate

benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate (PubChem CID 170462528) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
PubChem CID170462528
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Namebenzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
SMILESNC(=S)c1ccccc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O2S/c20-18(24)17-12-5-4-10-16(17)11-6-7-13-21-19(22)23-14-15-8-2-1-3-9-15/h1-5,8-10,12H,7,13-14H2,(H2,20,24)(H,21,22)
InChIKeyOWYTYVMVSVEPLN-UHFFFAOYSA-N
XLogP2.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
CID 170462128
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate (CID 170462528) is benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate is NC(=S)c1ccccc1C#CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate?
The InChIKey is OWYTYVMVSVEPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c20-18(24)17-12-5-4-10-16(17)11-6-7-13-21-19(22)23-14-15-8-2-1-3-9-15/h1-5,8-10,12H,7,13-14H2,(H2,20,24)(H,21,22).
What are the key properties of benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate has a molecular weight of 338.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).