1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea

C17H18N4OS — CID 86933282

IUPAC1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)Nc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C17H18N4OS/c1-13-6-9-23-16(13)10-19-17(22)20-15-4-2-14(3-5-15)11-21-8-7-18-12-21/h2-9,12H,10-11H2,1H3,(H2,19,20,22)
InChIKeyKHQYPUXONZDYJW-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea

1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 86933282) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID86933282
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)Nc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C17H18N4OS/c1-13-6-9-23-16(13)10-19-17(22)20-15-4-2-14(3-5-15)11-21-8-7-18-12-21/h2-9,12H,10-11H2,1H3,(H2,19,20,22)
InChIKeyKHQYPUXONZDYJW-UHFFFAOYSA-N
XLogP3.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-imidazol-1-ylpropyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 71915368
N-[3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methylphenyl]propanamide
CID 86994529
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[4-(imidazol-1-ylmethyl)phenyl]urea
CID 86933242
1-[(2,4-dimethylbenzoyl)amino]-3-[4-(imidazol-1-ylmethyl)phenyl]urea
CID 166211543
N-[(3-methylthiophen-2-yl)methyl]-2-pyrazol-1-ylpropanamide
CID 47163720
1-(3-chloro-4-methoxyphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47032336
N-[2-[4-(imidazol-1-ylmethyl)anilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 155945580
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea
CID 86871548
1-[4-(imidazol-1-ylmethyl)phenyl]-3-(4-methoxy-1H-pyrazol-5-yl)urea
CID 155962944
1-(5-cyclopropyl-4-methyl-1H-pyrazol-3-yl)-3-[4-(imidazol-1-ylmethyl)phenyl]urea
CID 167959564
1-[(3-methylthiophen-2-yl)methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94206368
2-chloro-N-cyclopropyl-5-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzamide
CID 55836455

Frequently Asked Questions

What is the IUPAC name of 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea (CID 86933282) is 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CNC(=O)Nc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is KHQYPUXONZDYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-13-6-9-23-16(13)10-19-17(22)20-15-4-2-14(3-5-15)11-21-8-7-18-12-21/h2-9,12H,10-11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea?
1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 326.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(imidazol-1-ylmethyl)phenyl]-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 86933282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).