3-methylbut-2-enylsulfanylurea

C6H12N2OS — CID 174386122

IUPAC3-methylbut-2-enylsulfanylurea
SMILESCC(C)=CCSNC(N)=O
InChIInChI=1S/C6H12N2OS/c1-5(2)3-4-10-8-6(7)9/h3H,4H2,1-2H3,(H3,7,8,9)
InChIKeyRTOSYTPFGDNHRC-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.27
Rot. Bonds3

About 3-methylbut-2-enylsulfanylurea

3-methylbut-2-enylsulfanylurea (PubChem CID 174386122) has the molecular formula C6H12N2OS and a molecular weight of 160.24 g/mol. Its IUPAC name is 3-methylbut-2-enylsulfanylurea.

Molecular Properties

Compound Name3-methylbut-2-enylsulfanylurea
PubChem CID174386122
Molecular FormulaC6H12N2OS
Molecular Weight160.24 g/mol
Exact Mass160.07
IUPAC Name3-methylbut-2-enylsulfanylurea
SMILESCC(C)=CCSNC(N)=O
InChIInChI=1S/C6H12N2OS/c1-5(2)3-4-10-8-6(7)9/h3H,4H2,1-2H3,(H3,7,8,9)
InChIKeyRTOSYTPFGDNHRC-UHFFFAOYSA-N
XLogP1.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbamoylurea;2-methylhex-2-ene
CID 174255335
3-(dimethylamino)propylsulfanylurea
CID 174340233
3-methoxypropylsulfanylurea
CID 174470300
2-hydroxy-2,5-dimethylhex-4-enamide
CID 140574354
2-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 12631137
N-carbamoyl-2-(3-methylbut-2-enylamino)propanamide
CID 103520475
methyl 3-(3-methylbut-2-enylsulfanyl)butanoate
CID 66113734
[(E)-pent-2-en-2-yl]urea
CID 71773699
3-methylbut-2-enyl acetate
CID 87304509
N-carbamoyl-2-[(3-methyl-2-pyridinyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanamide
CID 123363161
[(carbamoylamino)trisulfanyl]urea
CID 154440515
20-methylhenicos-19-enamide
CID 87478015

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enylsulfanylurea?
The IUPAC name of 3-methylbut-2-enylsulfanylurea (CID 174386122) is 3-methylbut-2-enylsulfanylurea.
What is the SMILES notation for 3-methylbut-2-enylsulfanylurea?
The canonical SMILES for 3-methylbut-2-enylsulfanylurea is CC(C)=CCSNC(N)=O.
What is the InChIKey of 3-methylbut-2-enylsulfanylurea?
The InChIKey is RTOSYTPFGDNHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS/c1-5(2)3-4-10-8-6(7)9/h3H,4H2,1-2H3,(H3,7,8,9).
What are the key properties of 3-methylbut-2-enylsulfanylurea?
3-methylbut-2-enylsulfanylurea has a molecular weight of 160.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enylsulfanylurea is sourced from PubChem (CID 174386122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).