1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea

C18H19ClN4S — CID 71900889

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea
SMILESCCc1nc2ccccc2n1NC(=S)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C18H19ClN4S/c1-4-16-20-14-7-5-6-8-15(14)23(16)22-18(24)21-17-12(3)9-11(2)10-13(17)19/h5-10H,4H2,1-3H3,(H2,21,22,24)
InChIKeyVRSDIJPAJIOMGB-UHFFFAOYSA-N
MW358.90 g/mol
LogP4.81
Rot. Bonds3

About 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea

1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea (PubChem CID 71900889) has the molecular formula C18H19ClN4S and a molecular weight of 358.90 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea
PubChem CID71900889
Molecular FormulaC18H19ClN4S
Molecular Weight358.90 g/mol
Exact Mass358.10
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea
SMILESCCc1nc2ccccc2n1NC(=S)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C18H19ClN4S/c1-4-16-20-14-7-5-6-8-15(14)23(16)22-18(24)21-17-12(3)9-11(2)10-13(17)19/h5-10H,4H2,1-3H3,(H2,21,22,24)
InChIKeyVRSDIJPAJIOMGB-UHFFFAOYSA-N
XLogP4.81
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylbenzimidazol-1-yl)propanamide
CID 121011146
N-(2-chloro-4,6-dimethylphenyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 8012872
N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
CID 19187897
N-(2-chloro-4,6-dimethylphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195253
1-N-(2-chloro-4,6-dimethylphenyl)-3-N,3-N-diethylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109071010
1-(2-chloro-4,6-dimethylphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5012399
N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189257
1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3857332
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 136686058
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
3-N-(2-chloro-4,6-dimethylphenyl)-1-N-(2-methylpropyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109067474
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea (CID 71900889) is 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea is CCc1nc2ccccc2n1NC(=S)Nc1c(C)cc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea?
The InChIKey is VRSDIJPAJIOMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4S/c1-4-16-20-14-7-5-6-8-15(14)23(16)22-18(24)21-17-12(3)9-11(2)10-13(17)19/h5-10H,4H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea?
1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea has a molecular weight of 358.90 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-(2-ethylbenzimidazol-1-yl)thiourea is sourced from PubChem (CID 71900889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).