1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea

C14H13ClFN3S — CID 175346645

IUPAC1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NNCc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClFN3S/c15-13-4-2-1-3-10(13)9-17-19-14(20)18-12-7-5-11(16)6-8-12/h1-8,17H,9H2,(H2,18,19,20)
InChIKeyWVYZOGMLEHKKGS-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.47
Rot. Bonds4

About 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea

1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea (PubChem CID 175346645) has the molecular formula C14H13ClFN3S and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea
PubChem CID175346645
Molecular FormulaC14H13ClFN3S
Molecular Weight309.80 g/mol
Exact Mass309.05
IUPAC Name1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NNCc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClFN3S/c15-13-4-2-1-3-10(13)9-17-19-14(20)18-12-7-5-11(16)6-8-12/h1-8,17H,9H2,(H2,18,19,20)
InChIKeyWVYZOGMLEHKKGS-UHFFFAOYSA-N
XLogP3.47
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.47
H-Bond Donors ≤ 53
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

1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
CID 100749849
1-N-[(2-chlorophenyl)methyl]-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109047321
1-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
CID 9469486
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
N-[2-(2-chlorophenyl)ethyl]-N'-(4-fluorophenyl)oxamide
CID 5046891
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9427864
1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea
CID 175346642
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea (CID 175346645) is 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)NNCc2ccccc2Cl)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is WVYZOGMLEHKKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3S/c15-13-4-2-1-3-10(13)9-17-19-14(20)18-12-7-5-11(16)6-8-12/h1-8,17H,9H2,(H2,18,19,20).
What are the key properties of 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea?
1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 309.80 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 175346645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).