1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea

C19H17ClF3N5OS — CID 2324821

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
SMILESCCn1c(C)nc2cc(C(=O)NNC(=S)Nc3cc(C(F)(F)F)ccc3Cl)ccc21
InChIInChI=1S/C19H17ClF3N5OS/c1-3-28-10(2)24-15-8-11(4-7-16(15)28)17(29)26-27-18(30)25-14-9-12(19(21,22)23)5-6-13(14)20/h4-9H,3H2,1-2H3,(H,26,29)(H2,25,27,30)
InChIKeyFVHNXZDMTOTFPE-UHFFFAOYSA-N
MW455.89 g/mol
LogP4.67
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea (PubChem CID 2324821) has the molecular formula C19H17ClF3N5OS and a molecular weight of 455.89 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
PubChem CID2324821
Molecular FormulaC19H17ClF3N5OS
Molecular Weight455.89 g/mol
Exact Mass455.08
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
SMILESCCn1c(C)nc2cc(C(=O)NNC(=S)Nc3cc(C(F)(F)F)ccc3Cl)ccc21
InChIInChI=1S/C19H17ClF3N5OS/c1-3-28-10(2)24-15-8-11(4-7-16(15)28)17(29)26-27-18(30)25-14-9-12(19(21,22)23)5-6-13(14)20/h4-9H,3H2,1-2H3,(H,26,29)(H2,25,27,30)
InChIKeyFVHNXZDMTOTFPE-UHFFFAOYSA-N
XLogP4.67
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.67
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-ethyl-2-methyl-N'-[2-[4-(trifluoromethyl)phenyl]acetyl]benzimidazole-5-carbohydrazide
CID 24534673
1-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2328625
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N'-(3,4-diethoxybenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 26536321
1-ethyl-2-methyl-N'-(4-prop-2-enoxybenzoyl)benzimidazole-5-carbohydrazide
CID 25349265
N-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-4-fluorobenzamide
CID 90719945
1-ethyl-N'-(2-iodo-3-methylbenzoyl)-2-methylbenzimidazole-5-carbohydrazide
CID 39707198
N'-[2-(2-tert-butylphenoxy)acetyl]-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 24535909

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea (CID 2324821) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea is CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3cc(C(F)(F)F)ccc3Cl)ccc21.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
The InChIKey is FVHNXZDMTOTFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5OS/c1-3-28-10(2)24-15-8-11(4-7-16(15)28)17(29)26-27-18(30)25-14-9-12(19(21,22)23)5-6-13(14)20/h4-9H,3H2,1-2H3,(H,26,29)(H2,25,27,30).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea has a molecular weight of 455.89 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 2324821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).