[(E)-2-methylsulfanylbut-1-en-3-ynyl]urea

C6H8N2OS — CID 90054107

IUPAC[(E)-2-methylsulfanylbut-1-en-3-ynyl]urea
SMILESC#C/C(=C\NC(N)=O)SC
InChIInChI=1S/C6H8N2OS/c1-3-5(10-2)4-8-6(7)9/h1,4H,2H3,(H3,7,8,9)/b5-4+
InChIKeyQXHLBYJVPCVMIR-SNAWJCMRSA-N
MW156.21 g/mol
LogP0.49
Rot. Bonds2

About [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea

[(E)-2-methylsulfanylbut-1-en-3-ynyl]urea (PubChem CID 90054107) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea.

Molecular Properties

Compound Name[(E)-2-methylsulfanylbut-1-en-3-ynyl]urea
PubChem CID90054107
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name[(E)-2-methylsulfanylbut-1-en-3-ynyl]urea
SMILESC#C/C(=C\NC(N)=O)SC
InChIInChI=1S/C6H8N2OS/c1-3-5(10-2)4-8-6(7)9/h1,4H,2H3,(H3,7,8,9)/b5-4+
InChIKeyQXHLBYJVPCVMIR-SNAWJCMRSA-N
XLogP0.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(carbamoylamino)-2-methylprop-2-enamide
CID 87367732
methylurea;prop-2-ynoic acid
CID 172728216
ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate
CID 165354319
3-(carbamoylamino)-2-fluoroprop-2-enoic acid
CID 54163239
methoxyiminomethylurea
CID 137107007
methylurea;ruthenium
CID 159209634
ethyl prop-2-ynoate
CID 12182
N-carbamoylformamide;hydrate
CID 174813959
S-methyl N-[(E)-prop-1-enyl]carbamothioate
CID 142901647
methyl 2-aminoacetate;methyl carbamodithioate
CID 175268095
N-[2-amino-2-oxo-1-(prop-2-ynoylamino)ethyl]prop-2-ynamide
CID 168860343
N-(2-methylsulfanyl-2-nitroethenyl)prop-2-yn-1-amine
CID 173430730

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea?
The IUPAC name of [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea (CID 90054107) is [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea.
What is the SMILES notation for [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea?
The canonical SMILES for [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea is C#C/C(=C\NC(N)=O)SC.
What is the InChIKey of [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea?
The InChIKey is QXHLBYJVPCVMIR-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-3-5(10-2)4-8-6(7)9/h1,4H,2H3,(H3,7,8,9)/b5-4+.
What are the key properties of [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea?
[(E)-2-methylsulfanylbut-1-en-3-ynyl]urea has a molecular weight of 156.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylsulfanylbut-1-en-3-ynyl]urea is sourced from PubChem (CID 90054107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).