1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea

C15H12ClF3N4S2 — CID 3778607

IUPAC1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NNC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H12ClF3N4S2/c16-10-4-6-11(7-5-10)20-13(24)22-23-14(25)21-12-3-1-2-9(8-12)15(17,18)19/h1-8H,(H2,20,22,24)(H2,21,23,25)
InChIKeyPCANZGZAFVCTCR-UHFFFAOYSA-N
MW404.87 g/mol
LogP4.55
Rot. Bonds2

About 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea

1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea (PubChem CID 3778607) has the molecular formula C15H12ClF3N4S2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
PubChem CID3778607
Molecular FormulaC15H12ClF3N4S2
Molecular Weight404.87 g/mol
Exact Mass404.01
IUPAC Name1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NNC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H12ClF3N4S2/c16-10-4-6-11(7-5-10)20-13(24)22-23-14(25)21-12-3-1-2-9(8-12)15(17,18)19/h1-8H,(H2,20,22,24)(H2,21,23,25)
InChIKeyPCANZGZAFVCTCR-UHFFFAOYSA-N
XLogP4.55
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.55
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-(3-(Trifluoromethyl)phenyl)hydrazinecarbothioamide
CID 737504
1-(3-Chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 977015
2-(4-Chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906508
1-(3-Chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4153420
1-(3-Chloroanilino)-3-(3-methylphenyl)thiourea
CID 2429573
N1-[2-chloro-4-(trifluoromethyl)phenyl]hydrazine-1-carbothioamide
CID 2741119
N-(3,4-dichlorophenyl)-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 2803945
4-[2-Chloro-5-(trifluoromethyl)phenyl]-3-thiosemicarbazide
CID 737507
4-(4-Chloro-ortho-tolyl)-3-thiosemicarbazide
CID 2730999
N-benzyl-N'-[3-(trifluoromethyl)phenyl]hydrazine-1,2-dicarbothioamide
CID 1907744
1-(2,4-Dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2200945
1-(4-Chloro-2-methylphenyl)-3-[(4-fluorophenyl)carbamothioylamino]thiourea
CID 2725211

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea (CID 3778607) is 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea is FC(F)(F)c1cccc(NC(=S)NNC(=S)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea?
The InChIKey is PCANZGZAFVCTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4S2/c16-10-4-6-11(7-5-10)20-13(24)22-23-14(25)21-12-3-1-2-9(8-12)15(17,18)19/h1-8H,(H2,20,22,24)(H2,21,23,25).
What are the key properties of 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea?
1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea has a molecular weight of 404.87 g/mol, XLogP of 4.55, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea is sourced from PubChem (CID 3778607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).