1-amino-3-(3-methylsulfanylpropyl)thiourea

C5H13N3S2 — CID 63967473

IUPAC1-amino-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NN
InChIInChI=1S/C5H13N3S2/c1-10-4-2-3-7-5(9)8-6/h2-4,6H2,1H3,(H2,7,8,9)
InChIKeySVVZPQYCTPYQQW-UHFFFAOYSA-N
MW179.31 g/mol
LogP0.08
Rot. Bonds4

About 1-amino-3-(3-methylsulfanylpropyl)thiourea

1-amino-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 63967473) has the molecular formula C5H13N3S2 and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-amino-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(3-methylsulfanylpropyl)thiourea
PubChem CID63967473
Molecular FormulaC5H13N3S2
Molecular Weight179.31 g/mol
Exact Mass179.06
IUPAC Name1-amino-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NN
InChIInChI=1S/C5H13N3S2/c1-10-4-2-3-7-5(9)8-6/h2-4,6H2,1H3,(H2,7,8,9)
InChIKeySVVZPQYCTPYQQW-UHFFFAOYSA-N
XLogP0.08
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-amino-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-amino-3-(3-methylsulfanylpropyl)thiourea (CID 63967473) is 1-amino-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-amino-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-amino-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NN.
What is the InChIKey of 1-amino-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is SVVZPQYCTPYQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S2/c1-10-4-2-3-7-5(9)8-6/h2-4,6H2,1H3,(H2,7,8,9).
What are the key properties of 1-amino-3-(3-methylsulfanylpropyl)thiourea?
1-amino-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 179.31 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 63967473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).