1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea

C8H14N4OS — CID 21404714

IUPAC1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCCc1ncc[nH]1
InChIInChI=1S/C8H14N4OS/c1-9-8(13)12-14-6-2-3-7-10-4-5-11-7/h4-5H,2-3,6H2,1H3,(H,10,11)(H2,9,12,13)
InChIKeyILVKHGMCUYZGSU-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.92
Rot. Bonds5

About 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea

1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea (PubChem CID 21404714) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea
PubChem CID21404714
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea
SMILESCNC(=O)NSCCCc1ncc[nH]1
InChIInChI=1S/C8H14N4OS/c1-9-8(13)12-14-6-2-3-7-10-4-5-11-7/h4-5H,2-3,6H2,1H3,(H,10,11)(H2,9,12,13)
InChIKeyILVKHGMCUYZGSU-UHFFFAOYSA-N
XLogP0.92
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(1H-imidazol-2-yl)-N-methylpropan-1-amine
CID 142295385
2-hexadecyl-1H-imidazole;urea
CID 174763574
1-methyl-3-(3-pyridazin-3-ylsulfanylpropylsulfanyl)urea
CID 88761092
2-butyl-1H-imidazole;hydrochloride
CID 141134528
1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea
CID 20557686
1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea
CID 107653232
2-butyl-1H-imidazole;hexanoic acid
CID 175164203
2-decyl-1H-imidazole
CID 3089145
3-(1H-imidazol-2-yl)propanoic acid
CID 175951913
2-octyl-1H-imidazole
CID 18347297
2-dodecyl-1H-imidazole
CID 22019838
2-octadecyl-1H-imidazole
CID 54221067

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea?
The IUPAC name of 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea (CID 21404714) is 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea.
What is the SMILES notation for 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea?
The canonical SMILES for 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea is CNC(=O)NSCCCc1ncc[nH]1.
What is the InChIKey of 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea?
The InChIKey is ILVKHGMCUYZGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-9-8(13)12-14-6-2-3-7-10-4-5-11-7/h4-5H,2-3,6H2,1H3,(H,10,11)(H2,9,12,13).
What are the key properties of 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea?
1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea has a molecular weight of 214.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea is sourced from PubChem (CID 21404714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).