1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea

C14H14ClN3O2S — CID 970235

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCc1occc1C(=O)NNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-9-12(6-7-20-9)13(19)17-18-14(21)16-8-10-2-4-11(15)5-3-10/h2-7H,8H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyKLEFIVDSXKWDHZ-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.55
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea

1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea (PubChem CID 970235) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea
PubChem CID970235
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCc1occc1C(=O)NNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2S/c1-9-12(6-7-20-9)13(19)17-18-14(21)16-8-10-2-4-11(15)5-3-10/h2-7H,8H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyKLEFIVDSXKWDHZ-UHFFFAOYSA-N
XLogP2.55
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 843847
N-isobutyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 1767360
N-butyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 4081605
N-(3-methoxypropyl)-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 2208065
1-Ethyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 1756315
1-[(2,5-Dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 2439353
N-[2-(4-chlorophenyl)ethyl]-2-methylfuran-3-carboxamide
CID 1247532
N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide
CID 4481024
1-[(2-Methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea
CID 123931750
1-Cyclohexyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 1231782
3-(4-fluorophenyl)-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]prop-2-enamide
CID 3493793
4-fluoro-N-[[(2-methylfuran-3-carbonyl)amino]carbamothioyl]benzamide
CID 5088667

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea (CID 970235) is 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea is Cc1occc1C(=O)NNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The InChIKey is KLEFIVDSXKWDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-9-12(6-7-20-9)13(19)17-18-14(21)16-8-10-2-4-11(15)5-3-10/h2-7H,8H2,1H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea has a molecular weight of 323.81 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea is sourced from PubChem (CID 970235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).