N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide

C8H7ClFN3OS — CID 17370916

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide
SMILESO=CNNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFN3OS/c9-6-3-5(1-2-7(6)10)12-8(15)13-11-4-14/h1-4H,(H,11,14)(H2,12,13,15)
InChIKeyQPLLWXPPAOITLM-UHFFFAOYSA-N
MW247.68 g/mol
LogP1.43
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide

N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide (PubChem CID 17370916) has the molecular formula C8H7ClFN3OS and a molecular weight of 247.68 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide
PubChem CID17370916
Molecular FormulaC8H7ClFN3OS
Molecular Weight247.68 g/mol
Exact Mass247.00
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide
SMILESO=CNNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFN3OS/c9-6-3-5(1-2-7(6)10)12-8(15)13-11-4-14/h1-4H,(H,11,14)(H2,12,13,15)
InChIKeyQPLLWXPPAOITLM-UHFFFAOYSA-N
XLogP1.43
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea
CID 8786836
1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
CID 8617704
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea
CID 8668793
1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
CID 8625029
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea
CID 2804702

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide (CID 17370916) is N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide is O=CNNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide?
The InChIKey is QPLLWXPPAOITLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN3OS/c9-6-3-5(1-2-7(6)10)12-8(15)13-11-4-14/h1-4H,(H,11,14)(H2,12,13,15).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide?
N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide has a molecular weight of 247.68 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide is sourced from PubChem (CID 17370916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).