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

C14H13ClFN3S — CID 175346642

IUPAC1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea
SMILESNC(=S)N(NCc1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C14H13ClFN3S/c15-13-4-2-1-3-10(13)9-18-19(14(17)20)12-7-5-11(16)6-8-12/h1-8,18H,9H2,(H2,17,20)
InChIKeyOCUSNFDNAPGUBE-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.23
Rot. Bonds4

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

1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea (PubChem CID 175346642) has the molecular formula C14H13ClFN3S and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea
PubChem CID175346642
Molecular FormulaC14H13ClFN3S
Molecular Weight309.80 g/mol
Exact Mass309.05
IUPAC Name1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea
SMILESNC(=S)N(NCc1ccccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C14H13ClFN3S/c15-13-4-2-1-3-10(13)9-18-19(14(17)20)12-7-5-11(16)6-8-12/h1-8,18H,9H2,(H2,17,20)
InChIKeyOCUSNFDNAPGUBE-UHFFFAOYSA-N
XLogP3.23
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-chlorophenyl)methylamino]-3-(4-fluorophenyl)thiourea
CID 175346645
3-[N-[2-(2-chlorophenyl)ethyl]-4-fluoroanilino]propanamide
CID 86891133
2-chloro-N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 28878906
2-(2-chlorophenyl)-N-ethyl-N-(4-fluorophenyl)acetamide
CID 60592550
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
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2-bromo-N-[(2-chlorophenyl)methyl]-5-fluoroaniline
CID 107633361
3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine
CID 22660905
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613260
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
2-[2-[(2-chlorophenyl)methylamino]phenyl]acetamide
CID 43738427
1-N-[(2-chlorophenyl)methyl]-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109047321
5-[(2-chlorophenyl)methylamino]-2-fluorobenzamide
CID 43705170

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea (CID 175346642) is 1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea is NC(=S)N(NCc1ccccc1Cl)c1ccc(F)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea?
The InChIKey is OCUSNFDNAPGUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3S/c15-13-4-2-1-3-10(13)9-18-19(14(17)20)12-7-5-11(16)6-8-12/h1-8,18H,9H2,(H2,17,20).
What are the key properties of 1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea?
1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea has a molecular weight of 309.80 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea is sourced from PubChem (CID 175346642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).