1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea

C21H23ClN4OS — CID 172640632

IUPAC1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea
SMILESS=C(Nc1ccc(OCc2nc3ccc(Cl)cc3[nH]2)cc1)NC1CCCCC1
InChIInChI=1S/C21H23ClN4OS/c22-14-6-11-18-19(12-14)26-20(25-18)13-27-17-9-7-16(8-10-17)24-21(28)23-15-4-2-1-3-5-15/h6-12,15H,1-5,13H2,(H,25,26)(H2,23,24,28)
InChIKeyOXRFPLKSEXKATA-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.41
Rot. Bonds5

About 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea

1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea (PubChem CID 172640632) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea
PubChem CID172640632
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea
SMILESS=C(Nc1ccc(OCc2nc3ccc(Cl)cc3[nH]2)cc1)NC1CCCCC1
InChIInChI=1S/C21H23ClN4OS/c22-14-6-11-18-19(12-14)26-20(25-18)13-27-17-9-7-16(8-10-17)24-21(28)23-15-4-2-1-3-5-15/h6-12,15H,1-5,13H2,(H,25,26)(H2,23,24,28)
InChIKeyOXRFPLKSEXKATA-UHFFFAOYSA-N
XLogP5.41
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
CID 3069269
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyclopentylurea
CID 108987888
1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea
CID 25030083
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
2-[(4-chlorophenoxy)methyl]-5,6-difluoro-1H-benzimidazole
CID 60979188

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea?
The IUPAC name of 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea (CID 172640632) is 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea is S=C(Nc1ccc(OCc2nc3ccc(Cl)cc3[nH]2)cc1)NC1CCCCC1.
What is the InChIKey of 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea?
The InChIKey is OXRFPLKSEXKATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c22-14-6-11-18-19(12-14)26-20(25-18)13-27-17-9-7-16(8-10-17)24-21(28)23-15-4-2-1-3-5-15/h6-12,15H,1-5,13H2,(H,25,26)(H2,23,24,28).
What are the key properties of 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea?
1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea has a molecular weight of 414.96 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea is sourced from PubChem (CID 172640632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).