1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea

C12H20N4OS — CID 97084844

IUPAC1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea
SMILESO=C(NCCCn1ccnc1)NC[C@@H]1CCCS1
InChIInChI=1S/C12H20N4OS/c17-12(15-9-11-3-1-8-18-11)14-4-2-6-16-7-5-13-10-16/h5,7,10-11H,1-4,6,8-9H2,(H2,14,15,17)/t11-/m0/s1
InChIKeyTWXDYVHOSNWFGR-NSHDSACASA-N
MW268.39 g/mol
LogP1.47
Rot. Bonds6

About 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea

1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea (PubChem CID 97084844) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea
PubChem CID97084844
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea
SMILESO=C(NCCCn1ccnc1)NC[C@@H]1CCCS1
InChIInChI=1S/C12H20N4OS/c17-12(15-9-11-3-1-8-18-11)14-4-2-6-16-7-5-13-10-16/h5,7,10-11H,1-4,6,8-9H2,(H2,14,15,17)/t11-/m0/s1
InChIKeyTWXDYVHOSNWFGR-NSHDSACASA-N
XLogP1.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 6460530
N-(2-imidazol-1-ylethyl)pyrrolidine-1-carboxamide
CID 47186159
1-(1,1-Dioxothiolan-3-yl)-3-(2-imidazol-1-ylethyl)urea
CID 71894170
N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-(methylthio)acetamide
CID 91770591
N,Na(2)-Bis[3-(1H-imidazol-1-yl)propyl]urea
CID 126613831
N-cyclopentyl-2-((1-cyclopentyl-1H-imidazol-2-yl)thio)acetamide
CID 40691854
N-(3-(1h-imidazol-1-yl)propyl)-2-mercaptoacetamide
CID 65627190
[5-[3-(2-Nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium
CID 138967797
N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]thiomorpholine-4-carboxamide
CID 53584468
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71920077
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-(3-ethylsulfanylcyclopentyl)-1-methylurea
CID 71989746
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(thiolan-2-yl)methanamine
CID 80399670

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea (CID 97084844) is 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea is O=C(NCCCn1ccnc1)NC[C@@H]1CCCS1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea?
The InChIKey is TWXDYVHOSNWFGR-NSHDSACASA-N. The full InChI is InChI=1S/C12H20N4OS/c17-12(15-9-11-3-1-8-18-11)14-4-2-6-16-7-5-13-10-16/h5,7,10-11H,1-4,6,8-9H2,(H2,14,15,17)/t11-/m0/s1.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea?
1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea has a molecular weight of 268.39 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[[(2S)-thiolan-2-yl]methyl]urea is sourced from PubChem (CID 97084844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).