1-methyl-3-(propan-2-ylideneamino)thiourea

C5H11N3S — CID 13301307

IUPAC1-methyl-3-(propan-2-ylideneamino)thiourea
SMILESCNC(=S)NN=C(C)C
InChIInChI=1S/C5H11N3S/c1-4(2)7-8-5(9)6-3/h1-3H3,(H2,6,8,9)
InChIKeyWVSUVWIWVARAIS-UHFFFAOYSA-N
MW145.23 g/mol
LogP0.48
Rot. Bonds1

About 1-methyl-3-(propan-2-ylideneamino)thiourea

1-methyl-3-(propan-2-ylideneamino)thiourea (PubChem CID 13301307) has the molecular formula C5H11N3S and a molecular weight of 145.23 g/mol. Its IUPAC name is 1-methyl-3-(propan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(propan-2-ylideneamino)thiourea
PubChem CID13301307
Molecular FormulaC5H11N3S
Molecular Weight145.23 g/mol
Exact Mass145.07
IUPAC Name1-methyl-3-(propan-2-ylideneamino)thiourea
SMILESCNC(=S)NN=C(C)C
InChIInChI=1S/C5H11N3S/c1-4(2)7-8-5(9)6-3/h1-3H3,(H2,6,8,9)
InChIKeyWVSUVWIWVARAIS-UHFFFAOYSA-N
XLogP0.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(propan-2-ylideneamino)thiourea?
The IUPAC name of 1-methyl-3-(propan-2-ylideneamino)thiourea (CID 13301307) is 1-methyl-3-(propan-2-ylideneamino)thiourea.
What is the SMILES notation for 1-methyl-3-(propan-2-ylideneamino)thiourea?
The canonical SMILES for 1-methyl-3-(propan-2-ylideneamino)thiourea is CNC(=S)NN=C(C)C.
What is the InChIKey of 1-methyl-3-(propan-2-ylideneamino)thiourea?
The InChIKey is WVSUVWIWVARAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S/c1-4(2)7-8-5(9)6-3/h1-3H3,(H2,6,8,9).
What are the key properties of 1-methyl-3-(propan-2-ylideneamino)thiourea?
1-methyl-3-(propan-2-ylideneamino)thiourea has a molecular weight of 145.23 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(propan-2-ylideneamino)thiourea is sourced from PubChem (CID 13301307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).