4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide

C13H15ClN4S — CID 63092980

IUPAC4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(Cn1ccnc1)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H15ClN4S/c1-9(7-18-5-4-16-8-18)17-12-6-10(14)2-3-11(12)13(15)19/h2-6,8-9,17H,7H2,1H3,(H2,15,19)
InChIKeyNRUNUHJJKZQVKL-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.67
Rot. Bonds5

About 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide

4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide (PubChem CID 63092980) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
PubChem CID63092980
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(Cn1ccnc1)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H15ClN4S/c1-9(7-18-5-4-16-8-18)17-12-6-10(14)2-3-11(12)13(15)19/h2-6,8-9,17H,7H2,1H3,(H2,15,19)
InChIKeyNRUNUHJJKZQVKL-UHFFFAOYSA-N
XLogP2.67
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 81286265
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
5-amino-3-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide
CID 107195013
6-chloro-4-N-(1-imidazol-1-ylpropan-2-yl)pyrimidine-2,4-diamine
CID 80736024
2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 83214859
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
CID 61482794
2-chloro-N-(1-imidazol-1-ylpropan-2-yl)pyrimidin-4-amine
CID 62341885
5-chloro-3-fluoro-N-(1-imidazol-1-ylpropan-2-yl)pyridin-2-amine
CID 79727326
5-amino-2-(1-imidazol-1-ylpropan-2-ylamino)pyridine-3-carboxamide
CID 61479644
2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
CID 106345658
4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 55181759

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide (CID 63092980) is 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide is CC(Cn1ccnc1)Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide?
The InChIKey is NRUNUHJJKZQVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-9(7-18-5-4-16-8-18)17-12-6-10(14)2-3-11(12)13(15)19/h2-6,8-9,17H,7H2,1H3,(H2,15,19).
What are the key properties of 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide?
4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide has a molecular weight of 294.81 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 63092980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).