N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

C23H19ClN4O2S — CID 17104338

IUPACN-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C23H19ClN4O2S/c1-13-6-5-7-15(20(13)30-2)22(29)28-23(31)25-14-10-11-17(24)16(12-14)21-26-18-8-3-4-9-19(18)27-21/h3-12H,1-2H3,(H,26,27)(H2,25,28,29,31)
InChIKeyBRQJRDUYJKDMRW-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.33
Rot. Bonds4

About N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 17104338) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID17104338
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C23H19ClN4O2S/c1-13-6-5-7-15(20(13)30-2)22(29)28-23(31)25-14-10-11-17(24)16(12-14)21-26-18-8-3-4-9-19(18)27-21/h3-12H,1-2H3,(H,26,27)(H2,25,28,29,31)
InChIKeyBRQJRDUYJKDMRW-UHFFFAOYSA-N
XLogP5.33
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-methoxy-2-methylbenzamide
CID 70967059
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17104294
N-[3-(1H-benzimidazol-2-yl)-4-methylphenyl]-4-methylnaphthalene-1-carboxamide
CID 1213552
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 22777518
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyridine-4-carboxamide
CID 5346054
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4-diethoxy-5-methylbenzamide
CID 59242140
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(3-fluorophenyl)-2-methylbenzamide
CID 90031431
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 5120438
N-[4-(1H-benzimidazol-2-yl)phenyl]-3,5-dichloro-2-methoxybenzamide
CID 2234702
3-(1H-benzimidazol-2-yl)-2-methoxy-N-methylbenzamide
CID 90027418
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 11502886

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 17104338) is N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is BRQJRDUYJKDMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-13-6-5-7-15(20(13)30-2)22(29)28-23(31)25-14-10-11-17(24)16(12-14)21-26-18-8-3-4-9-19(18)27-21/h3-12H,1-2H3,(H,26,27)(H2,25,28,29,31).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 450.95 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17104338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).