1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea

C23H21N5OS2 — CID 6878732

IUPAC1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C23H21N5OS2/c1-29-21-12-11-16(14-24-28-22(30)25-18-7-3-2-4-8-18)13-17(21)15-31-23-26-19-9-5-6-10-20(19)27-23/h2-14H,15H2,1H3,(H,26,27)(H2,25,28,30)/b24-14+
InChIKeyMXKPRWUUTPBDAL-ZVHZXABRSA-N
MW447.59 g/mol
LogP5.18
Rot. Bonds7

About 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea (PubChem CID 6878732) has the molecular formula C23H21N5OS2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
PubChem CID6878732
Molecular FormulaC23H21N5OS2
Molecular Weight447.59 g/mol
Exact Mass447.12
IUPAC Name1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C23H21N5OS2/c1-29-21-12-11-16(14-24-28-22(30)25-18-7-3-2-4-8-18)13-17(21)15-31-23-26-19-9-5-6-10-20(19)27-23/h2-14H,15H2,1H3,(H,26,27)(H2,25,28,30)/b24-14+
InChIKeyMXKPRWUUTPBDAL-ZVHZXABRSA-N
XLogP5.18
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
CID 6880296
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 7756067
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578663
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 39756303
[4-[(Z)-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126030578
2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine
CID 168592282
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 591089
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea (CID 6878732) is 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea is COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is MXKPRWUUTPBDAL-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21N5OS2/c1-29-21-12-11-16(14-24-28-22(30)25-18-7-3-2-4-8-18)13-17(21)15-31-23-26-19-9-5-6-10-20(19)27-23/h2-14H,15H2,1H3,(H,26,27)(H2,25,28,30)/b24-14+.
What are the key properties of 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 447.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6878732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).