N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide

C24H22N4O2S — CID 2283414

IUPACN-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C24H22N4O2S/c1-2-14-30-19-7-5-6-17(15-19)23(29)28-24(31)25-18-12-10-16(11-13-18)22-26-20-8-3-4-9-21(20)27-22/h3-13,15H,2,14H2,1H3,(H,26,27)(H2,25,28,29,31)
InChIKeySTGNXXZMBCTOGP-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.15
Rot. Bonds6

About N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide

N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 2283414) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide
PubChem CID2283414
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C24H22N4O2S/c1-2-14-30-19-7-5-6-17(15-19)23(29)28-24(31)25-18-12-10-16(11-13-18)22-26-20-8-3-4-9-21(20)27-22/h3-13,15H,2,14H2,1H3,(H,26,27)(H2,25,28,29,31)
InChIKeySTGNXXZMBCTOGP-UHFFFAOYSA-N
XLogP5.15
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.15
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)phenyl]-3-butoxybenzamide
CID 15997481
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-butoxybenzamide
CID 3114141
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55771402
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylphenoxy)propanamide
CID 17296614

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide (CID 2283414) is N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1.
What is the InChIKey of N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is STGNXXZMBCTOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-2-14-30-19-7-5-6-17(15-19)23(29)28-24(31)25-18-12-10-16(11-13-18)22-26-20-8-3-4-9-21(20)27-22/h3-13,15H,2,14H2,1H3,(H,26,27)(H2,25,28,29,31).
What are the key properties of N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide?
N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 430.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 2283414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).