1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea

C9H15N3S2 — CID 155384519

IUPAC1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea
SMILESC=CCNC(=S)N(C)C(=S)NCC=C
InChIInChI=1S/C9H15N3S2/c1-4-6-10-8(13)12(3)9(14)11-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,10,13)(H,11,14)
InChIKeyFUTUTXJZPTXJNF-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.04
Rot. Bonds4

About 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea

1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea (PubChem CID 155384519) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea
PubChem CID155384519
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Name1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea
SMILESC=CCNC(=S)N(C)C(=S)NCC=C
InChIInChI=1S/C9H15N3S2/c1-4-6-10-8(13)12(3)9(14)11-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,10,13)(H,11,14)
InChIKeyFUTUTXJZPTXJNF-UHFFFAOYSA-N
XLogP1.04
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea?
The IUPAC name of 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea (CID 155384519) is 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea.
What is the SMILES notation for 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea?
The canonical SMILES for 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea is C=CCNC(=S)N(C)C(=S)NCC=C.
What is the InChIKey of 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea?
The InChIKey is FUTUTXJZPTXJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-4-6-10-8(13)12(3)9(14)11-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,10,13)(H,11,14).
What are the key properties of 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea?
1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea has a molecular weight of 229.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enyl-1-(prop-2-enylcarbamothioyl)thiourea is sourced from PubChem (CID 155384519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).