1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea

C12H24N2O2S — CID 97321320

IUPAC1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea
SMILESCS[C@H](C)CCNC(=O)N[C@](C)(CO)C1CC1
InChIInChI=1S/C12H24N2O2S/c1-9(17-3)6-7-13-11(16)14-12(2,8-15)10-4-5-10/h9-10,15H,4-8H2,1-3H3,(H2,13,14,16)/t9-,12-/m1/s1
InChIKeyGSCDROBXGJVRPJ-BXKDBHETSA-N
MW260.40 g/mol
LogP1.59
Rot. Bonds7

About 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea

1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea (PubChem CID 97321320) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea
PubChem CID97321320
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea
SMILESCS[C@H](C)CCNC(=O)N[C@](C)(CO)C1CC1
InChIInChI=1S/C12H24N2O2S/c1-9(17-3)6-7-13-11(16)14-12(2,8-15)10-4-5-10/h9-10,15H,4-8H2,1-3H3,(H2,13,14,16)/t9-,12-/m1/s1
InChIKeyGSCDROBXGJVRPJ-BXKDBHETSA-N
XLogP1.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea?
The IUPAC name of 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea (CID 97321320) is 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea.
What is the SMILES notation for 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea?
The canonical SMILES for 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea is CS[C@H](C)CCNC(=O)N[C@](C)(CO)C1CC1.
What is the InChIKey of 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea?
The InChIKey is GSCDROBXGJVRPJ-BXKDBHETSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-9(17-3)6-7-13-11(16)14-12(2,8-15)10-4-5-10/h9-10,15H,4-8H2,1-3H3,(H2,13,14,16)/t9-,12-/m1/s1.
What are the key properties of 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea?
1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea has a molecular weight of 260.40 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[(3R)-3-methylsulfanylbutyl]urea is sourced from PubChem (CID 97321320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).