1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea

C22H18Cl2N4OS — CID 134465955

IUPAC1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea
SMILESCc1cc(OCc2nc3ccccc3[nH]2)ccc1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N4OS/c1-13-10-15(29-12-21-26-19-4-2-3-5-20(19)27-21)7-9-18(13)28-22(30)25-14-6-8-16(23)17(24)11-14/h2-11H,12H2,1H3,(H,26,27)(H2,25,28,30)
InChIKeyAXVHYPCEGHHNFT-UHFFFAOYSA-N
MW457.39 g/mol
LogP6.57
Rot. Bonds5

About 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea

1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea (PubChem CID 134465955) has the molecular formula C22H18Cl2N4OS and a molecular weight of 457.39 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea
PubChem CID134465955
Molecular FormulaC22H18Cl2N4OS
Molecular Weight457.39 g/mol
Exact Mass456.06
IUPAC Name1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea
SMILESCc1cc(OCc2nc3ccccc3[nH]2)ccc1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N4OS/c1-13-10-15(29-12-21-26-19-4-2-3-5-20(19)27-21)7-9-18(13)28-22(30)25-14-6-8-16(23)17(24)11-14/h2-11H,12H2,1H3,(H,26,27)(H2,25,28,30)
InChIKeyAXVHYPCEGHHNFT-UHFFFAOYSA-N
XLogP6.57
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 56.57
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-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
CID 3069269
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 13196132
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526473
N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide
CID 155694086
1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea
CID 13196115
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea
CID 21154618
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea
CID 21154625
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea
CID 172640632
1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 3061161
3-[(3,4-dichlorophenoxy)methyl]-1H-quinoxalin-2-one
CID 22642574
1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea (CID 134465955) is 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea is Cc1cc(OCc2nc3ccccc3[nH]2)ccc1NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is AXVHYPCEGHHNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4OS/c1-13-10-15(29-12-21-26-19-4-2-3-5-20(19)27-21)7-9-18(13)28-22(30)25-14-6-8-16(23)17(24)11-14/h2-11H,12H2,1H3,(H,26,27)(H2,25,28,30).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea?
1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 457.39 g/mol, XLogP of 6.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 134465955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).