(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide

C13H17ClFN3OS — CID 9095750

IUPAC(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFN3OS/c1-3-6-16-12(19)8(2)17-13(20)18-9-4-5-11(15)10(14)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,16,19)(H2,17,18,20)/t8-/m0/s1
InChIKeyDWFYZUFKLVGHGV-QMMMGPOBSA-N
MW317.82 g/mol
LogP2.68
Rot. Bonds5

About (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide

(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide (PubChem CID 9095750) has the molecular formula C13H17ClFN3OS and a molecular weight of 317.82 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide
PubChem CID9095750
Molecular FormulaC13H17ClFN3OS
Molecular Weight317.82 g/mol
Exact Mass317.08
IUPAC Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFN3OS/c1-3-6-16-12(19)8(2)17-13(20)18-9-4-5-11(15)10(14)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,16,19)(H2,17,18,20)/t8-/m0/s1
InChIKeyDWFYZUFKLVGHGV-QMMMGPOBSA-N
XLogP2.68
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-propylpropanamide
CID 47112271
(2R)-2-acetamido-N-(3-chloro-4-fluorophenyl)propanamide
CID 51648206
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
CID 8768139
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
2-amino-N-(3-chloro-4-fluorophenyl)pentanamide
CID 43650208
pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
CID 3863219
2-(3-chloro-4-methylanilino)-N-propylpropanamide
CID 43086867
(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
CID 92864164
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 2426812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide (CID 9095750) is (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide?
The InChIKey is DWFYZUFKLVGHGV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17ClFN3OS/c1-3-6-16-12(19)8(2)17-13(20)18-9-4-5-11(15)10(14)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,16,19)(H2,17,18,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide?
(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide has a molecular weight of 317.82 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide is sourced from PubChem (CID 9095750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).