1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea

C15H21N3OS2 — CID 138601693

IUPAC1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea
SMILESCSSCC(CC#N)c1cccc(NC(=O)NC(C)C)c1
InChIInChI=1S/C15H21N3OS2/c1-11(2)17-15(19)18-14-6-4-5-12(9-14)13(7-8-16)10-21-20-3/h4-6,9,11,13H,7,10H2,1-3H3,(H2,17,18,19)
InChIKeyNAAMJEWRAVBYEE-UHFFFAOYSA-N
MW323.49 g/mol
LogP4.22
Rot. Bonds7

About 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea

1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea (PubChem CID 138601693) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea
PubChem CID138601693
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea
SMILESCSSCC(CC#N)c1cccc(NC(=O)NC(C)C)c1
InChIInChI=1S/C15H21N3OS2/c1-11(2)17-15(19)18-14-6-4-5-12(9-14)13(7-8-16)10-21-20-3/h4-6,9,11,13H,7,10H2,1-3H3,(H2,17,18,19)
InChIKeyNAAMJEWRAVBYEE-UHFFFAOYSA-N
XLogP4.22
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
1-(3-hexan-3-ylphenyl)-3-propan-2-ylurea;molecular hydrogen
CID 142494224
1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
CID 62093530
1-ethyl-3-[3-(propan-2-ylcarbamoylamino)phenyl]urea
CID 47202672
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(3-propan-2-ylphenyl)urea
CID 111452874
N-(cyanomethyl)-N-cyclopropyl-3-(propan-2-ylcarbamoylamino)benzamide
CID 51097004
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea
CID 60804841
1-[3-(3-hydroxyprop-1-enyl)phenyl]-3-propan-2-ylurea
CID 77340421
2-[[3-(1-aminoethyl)phenyl]carbamoylamino]-N-propan-2-ylacetamide
CID 61341683
2-phenyl-2-[3-(propan-2-ylcarbamoylamino)anilino]acetamide
CID 51078431
N-[3-(1-cyanopropan-2-ylamino)phenyl]acetamide
CID 60914306
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea (CID 138601693) is 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea is CSSCC(CC#N)c1cccc(NC(=O)NC(C)C)c1.
What is the InChIKey of 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is NAAMJEWRAVBYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS2/c1-11(2)17-15(19)18-14-6-4-5-12(9-14)13(7-8-16)10-21-20-3/h4-6,9,11,13H,7,10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea?
1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 323.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-cyano-3-(methyldisulfanyl)propan-2-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 138601693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).