1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea

C13H17ClN4OS — CID 94122893

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
SMILESC[C@H](Cn1ccnc1)NC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN4OS/c1-10(7-18-6-5-15-9-18)16-13(19)17(2)8-11-3-4-12(14)20-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)/t10-/m1/s1
InChIKeyWIGALMRJCJXRLN-SNVBAGLBSA-N
MW312.83 g/mol
LogP2.83
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea

1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea (PubChem CID 94122893) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
PubChem CID94122893
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
SMILESC[C@H](Cn1ccnc1)NC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN4OS/c1-10(7-18-6-5-15-9-18)16-13(19)17(2)8-11-3-4-12(14)20-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)/t10-/m1/s1
InChIKeyWIGALMRJCJXRLN-SNVBAGLBSA-N
XLogP2.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea with MolForge

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
CID 94122892
1-benzyl-3-(1-imidazol-1-ylpropan-2-yl)-1-methylurea
CID 47253391
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-imidazol-1-ylpropan-2-yl)-1-methylurea
CID 53499224
5-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82849068
3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 95302643
1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
CID 94122784
3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methyl-1-(2-naphthalen-1-ylethyl)urea
CID 95334652
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
CID 61439625
1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)urea
CID 51099427
N-(1-imidazol-1-ylpropan-2-yl)-5-methylthiophene-2-carboxamide
CID 47187508
1-(3-ethylsulfanylcyclopentyl)-3-(1-imidazol-1-ylpropan-2-yl)-1-methylurea
CID 71971414

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea (CID 94122893) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea is C[C@H](Cn1ccnc1)NC(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea?
The InChIKey is WIGALMRJCJXRLN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-10(7-18-6-5-15-9-18)16-13(19)17(2)8-11-3-4-12(14)20-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)/t10-/m1/s1.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea?
1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea has a molecular weight of 312.83 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[(2R)-1-imidazol-1-ylpropan-2-yl]-1-methylurea is sourced from PubChem (CID 94122893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).