1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea

C16H32N4OS — CID 98773175

IUPAC1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCCS[C@@H]1CC[C@H](NC(=O)N[C@H](C)CN2CCN(C)CC2)C1
InChIInChI=1S/C16H32N4OS/c1-4-22-15-6-5-14(11-15)18-16(21)17-13(2)12-20-9-7-19(3)8-10-20/h13-15H,4-12H2,1-3H3,(H2,17,18,21)/t13-,14+,15-/m1/s1
InChIKeyFSCBUJJYGJGELN-QLFBSQMISA-N
MW328.53 g/mol
LogP1.60
Rot. Bonds6

About 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea

1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea (PubChem CID 98773175) has the molecular formula C16H32N4OS and a molecular weight of 328.53 g/mol. Its IUPAC name is 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
PubChem CID98773175
Molecular FormulaC16H32N4OS
Molecular Weight328.53 g/mol
Exact Mass328.23
IUPAC Name1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCCS[C@@H]1CC[C@H](NC(=O)N[C@H](C)CN2CCN(C)CC2)C1
InChIInChI=1S/C16H32N4OS/c1-4-22-15-6-5-14(11-15)18-16(21)17-13(2)12-20-9-7-19(3)8-10-20/h13-15H,4-12H2,1-3H3,(H2,17,18,21)/t13-,14+,15-/m1/s1
InChIKeyFSCBUJJYGJGELN-QLFBSQMISA-N
XLogP1.60
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea with MolForge

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Related Compounds

2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid
CID 113364179
1-cyclopropyl-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 115579826
2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114124148
4-(2,2-difluoroethyl)-N-(3-ethylsulfanylcyclopentyl)-1,4-diazepane-1-carboxamide
CID 75437691
4-ethyl-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]piperazine-1-carboxamide
CID 95969263
2-amino-N-(3-ethylsulfanylcyclopentyl)propanamide
CID 103797921
1-cyclopentyl-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 113222806
1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111751203
1-butan-2-yl-3-cyclopropylurea
CID 45366532
2-cyano-N-(3-ethylsulfanylcyclopentyl)propanamide
CID 103713466
1-(1-morpholin-4-ylpropan-2-yl)-3-(oxan-4-yl)urea
CID 128943207
1-(3-ethylsulfanylcyclopentyl)-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 110007137

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea (CID 98773175) is 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea is CCS[C@@H]1CC[C@H](NC(=O)N[C@H](C)CN2CCN(C)CC2)C1.
What is the InChIKey of 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The InChIKey is FSCBUJJYGJGELN-QLFBSQMISA-N. The full InChI is InChI=1S/C16H32N4OS/c1-4-22-15-6-5-14(11-15)18-16(21)17-13(2)12-20-9-7-19(3)8-10-20/h13-15H,4-12H2,1-3H3,(H2,17,18,21)/t13-,14+,15-/m1/s1.
What are the key properties of 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea has a molecular weight of 328.53 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 98773175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).