1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea

C29H26N6O2S2 — CID 2488329

IUPAC1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(-c3nc4ccc(NC(=S)Nc5ccc(OC)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C29H26N6O2S2/c1-36-23-12-7-20(8-13-23)31-28(38)30-19-5-3-18(4-6-19)27-34-25-16-11-22(17-26(25)35-27)33-29(39)32-21-9-14-24(37-2)15-10-21/h3-17H,1-2H3,(H,34,35)(H2,30,31,38)(H2,32,33,39)
InChIKeyFODTUJYPTVZMGH-UHFFFAOYSA-N
MW554.70 g/mol
LogP6.86
Rot. Bonds7

About 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea

1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea (PubChem CID 2488329) has the molecular formula C29H26N6O2S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea
PubChem CID2488329
Molecular FormulaC29H26N6O2S2
Molecular Weight554.70 g/mol
Exact Mass554.16
IUPAC Name1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(-c3nc4ccc(NC(=S)Nc5ccc(OC)cc5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C29H26N6O2S2/c1-36-23-12-7-20(8-13-23)31-28(38)30-19-5-3-18(4-6-19)27-34-25-16-11-22(17-26(25)35-27)33-29(39)32-21-9-14-24(37-2)15-10-21/h3-17H,1-2H3,(H,34,35)(H2,30,31,38)(H2,32,33,39)
InChIKeyFODTUJYPTVZMGH-UHFFFAOYSA-N
XLogP6.86
TPSA95.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 56.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
[2-(4-methylphenyl)-3H-benzimidazol-5-yl]thiourea
CID 169357931
4-methoxy-N-[4-[6-(pentanoylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 20694879
2-[2-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 118717501
4-(dipropylamino)-N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 139827123
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-4-(1H-pyrrol-2-yl)benzamide
CID 71009349
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501779
N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine
CID 139827139
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea (CID 2488329) is 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea is COc1ccc(NC(=S)Nc2ccc(-c3nc4ccc(NC(=S)Nc5ccc(OC)cc5)cc4[nH]3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea?
The InChIKey is FODTUJYPTVZMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2S2/c1-36-23-12-7-20(8-13-23)31-28(38)30-19-5-3-18(4-6-19)27-34-25-16-11-22(17-26(25)35-27)33-29(39)32-21-9-14-24(37-2)15-10-21/h3-17H,1-2H3,(H,34,35)(H2,30,31,38)(H2,32,33,39).
What are the key properties of 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea?
1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea has a molecular weight of 554.70 g/mol, XLogP of 6.86, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea is sourced from PubChem (CID 2488329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).