1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea

C18H17Cl2N5OS — CID 2325968

IUPAC1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
SMILESCCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C18H17Cl2N5OS/c1-3-25-10(2)21-15-8-11(4-7-16(15)25)17(26)23-24-18(27)22-14-6-5-12(19)9-13(14)20/h4-9H,3H2,1-2H3,(H,23,26)(H2,22,24,27)
InChIKeyBDNOMYXKJHTAPK-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.30
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea

1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea (PubChem CID 2325968) has the molecular formula C18H17Cl2N5OS and a molecular weight of 422.34 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
PubChem CID2325968
Molecular FormulaC18H17Cl2N5OS
Molecular Weight422.34 g/mol
Exact Mass421.05
IUPAC Name1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
SMILESCCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C18H17Cl2N5OS/c1-3-25-10(2)21-15-8-11(4-7-16(15)25)17(26)23-24-18(27)22-14-6-5-12(19)9-13(14)20/h4-9H,3H2,1-2H3,(H,23,26)(H2,22,24,27)
InChIKeyBDNOMYXKJHTAPK-UHFFFAOYSA-N
XLogP4.30
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
CID 2324821
1-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2328625
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272
N'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 46803691
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
1-ethyl-2-methyl-N'-(4-prop-2-enoxybenzoyl)benzimidazole-5-carbohydrazide
CID 25349265
1-ethyl-N'-(2-iodo-3-methylbenzoyl)-2-methylbenzimidazole-5-carbohydrazide
CID 39707198
1-ethyl-2-methyl-N'-[(2R)-oxolane-2-carbonyl]benzimidazole-5-carbohydrazide
CID 27165622
1-ethyl-2-methyl-N'-[(3S)-3-phenylbutanoyl]benzimidazole-5-carbohydrazide
CID 2090701
1-ethyl-2-methyl-N'-(1-thiophen-2-ylethenyl)benzimidazole-5-carbohydrazide
CID 2397383

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea (CID 2325968) is 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea is CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3Cl)ccc21.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
The InChIKey is BDNOMYXKJHTAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5OS/c1-3-25-10(2)21-15-8-11(4-7-16(15)25)17(26)23-24-18(27)22-14-6-5-12(19)9-13(14)20/h4-9H,3H2,1-2H3,(H,23,26)(H2,22,24,27).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea has a molecular weight of 422.34 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 2325968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).