1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea

C15H13ClF2N4S2 — CID 2956259

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea
SMILESFc1ccc(NC(=S)NNC(=S)NCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H13ClF2N4S2/c16-10-3-1-9(2-4-10)8-19-14(23)21-22-15(24)20-13-6-5-11(17)7-12(13)18/h1-7H,8H2,(H2,19,21,23)(H2,20,22,24)
InChIKeyYGEGMCCNBCEGNY-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.48
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea

1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea (PubChem CID 2956259) has the molecular formula C15H13ClF2N4S2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea
PubChem CID2956259
Molecular FormulaC15H13ClF2N4S2
Molecular Weight386.88 g/mol
Exact Mass386.02
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea
SMILESFc1ccc(NC(=S)NNC(=S)NCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H13ClF2N4S2/c16-10-3-1-9(2-4-10)8-19-14(23)21-22-15(24)20-13-6-5-11(17)7-12(13)18/h1-7H,8H2,(H2,19,21,23)(H2,20,22,24)
InChIKeyYGEGMCCNBCEGNY-UHFFFAOYSA-N
XLogP3.48
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-(5-Chloro-2-methylphenyl)hydrazinecarbothioamide
CID 2730995
N-(5-chloro-2-methylphenyl)-1-methylhydrazine-1-carbothioamide
CID 2738048
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
1-(3-Chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 972392
1-(3-Chloroanilino)-3-(3-methylphenyl)thiourea
CID 2429573
N-(2-chlorobenzyl)-N'-(3-fluorophenyl)thiourea
CID 2731424
1-[2-(3-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8485697
1-[2-(4-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8669389
1-Benzyl-3-(4-chlorophenyl)thiourea
CID 773319
1-(4-Chlorobenzyl)-3-phenylthiourea
CID 1471468
1-(3-Chlorophenyl)-3-(phenylmethyl)thiourea
CID 826714
4-[2-Chloro-5-(trifluoromethyl)phenyl]-3-thiosemicarbazide
CID 737507

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea (CID 2956259) is 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea is Fc1ccc(NC(=S)NNC(=S)NCc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea?
The InChIKey is YGEGMCCNBCEGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4S2/c16-10-3-1-9(2-4-10)8-19-14(23)21-22-15(24)20-13-6-5-11(17)7-12(13)18/h1-7H,8H2,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea?
1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea has a molecular weight of 386.88 g/mol, XLogP of 3.48, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2,4-difluorophenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 2956259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).