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

C5H13N3S — CID 55286062

IUPAC1-methyl-3-(propan-2-ylamino)thiourea
SMILESCNC(=S)NNC(C)C
InChIInChI=1S/C5H13N3S/c1-4(2)7-8-5(9)6-3/h4,7H,1-3H3,(H2,6,8,9)
InChIKeyYNNDWCZSJUGQCY-UHFFFAOYSA-N
MW147.25 g/mol
LogP-0.01
Rot. Bonds2

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

1-methyl-3-(propan-2-ylamino)thiourea (PubChem CID 55286062) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1-methyl-3-(propan-2-ylamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(propan-2-ylamino)thiourea
PubChem CID55286062
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1-methyl-3-(propan-2-ylamino)thiourea
SMILESCNC(=S)NNC(C)C
InChIInChI=1S/C5H13N3S/c1-4(2)7-8-5(9)6-3/h4,7H,1-3H3,(H2,6,8,9)
InChIKeyYNNDWCZSJUGQCY-UHFFFAOYSA-N
XLogP-0.01
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ylamino)thiourea?
The IUPAC name of 1-methyl-3-(propan-2-ylamino)thiourea (CID 55286062) is 1-methyl-3-(propan-2-ylamino)thiourea.
What is the SMILES notation for 1-methyl-3-(propan-2-ylamino)thiourea?
The canonical SMILES for 1-methyl-3-(propan-2-ylamino)thiourea is CNC(=S)NNC(C)C.
What is the InChIKey of 1-methyl-3-(propan-2-ylamino)thiourea?
The InChIKey is YNNDWCZSJUGQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-4(2)7-8-5(9)6-3/h4,7H,1-3H3,(H2,6,8,9).
What are the key properties of 1-methyl-3-(propan-2-ylamino)thiourea?
1-methyl-3-(propan-2-ylamino)thiourea has a molecular weight of 147.25 g/mol, XLogP of -0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(propan-2-ylamino)thiourea is sourced from PubChem (CID 55286062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).