1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea

C12H16ClFN4OS — CID 8786836

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea
SMILESCN(C)CCC(=O)NNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN4OS/c1-18(2)6-5-11(19)16-17-12(20)15-8-3-4-10(14)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,16,19)(H2,15,17,20)
InChIKeyQROGBHCJRSBQCB-UHFFFAOYSA-N
MW318.81 g/mol
LogP1.75
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea

1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea (PubChem CID 8786836) has the molecular formula C12H16ClFN4OS and a molecular weight of 318.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea
PubChem CID8786836
Molecular FormulaC12H16ClFN4OS
Molecular Weight318.81 g/mol
Exact Mass318.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea
SMILESCN(C)CCC(=O)NNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN4OS/c1-18(2)6-5-11(19)16-17-12(20)15-8-3-4-10(14)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,16,19)(H2,15,17,20)
InChIKeyQROGBHCJRSBQCB-UHFFFAOYSA-N
XLogP1.75
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
CID 8617704
1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
CID 8682715
N'-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943891
1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786354
N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide
CID 17370916
1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea
CID 8767861
N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide
CID 113136167
1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
CID 8625029
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
N-(3-chloro-4-fluorophenyl)-3-[cyclopentyl(methylsulfonyl)amino]propanamide
CID 113137304
3-(N-acetyl-2,6-difluoroanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113135432
2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790864

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea (CID 8786836) is 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea is CN(C)CCC(=O)NNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea?
The InChIKey is QROGBHCJRSBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4OS/c1-18(2)6-5-11(19)16-17-12(20)15-8-3-4-10(14)9(13)7-8/h3-4,7H,5-6H2,1-2H3,(H,16,19)(H2,15,17,20).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea has a molecular weight of 318.81 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea is sourced from PubChem (CID 8786836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).