1-amino-3-(2-methylsulfanylethyl)thiourea

C4H11N3S2 — CID 20526581

IUPAC1-amino-3-(2-methylsulfanylethyl)thiourea
SMILESCSCCNC(=S)NN
InChIInChI=1S/C4H11N3S2/c1-9-3-2-6-4(8)7-5/h2-3,5H2,1H3,(H2,6,7,8)
InChIKeyNCUMMMUOIZYPAX-UHFFFAOYSA-N
MW165.29 g/mol
LogP-0.31
Rot. Bonds3

About 1-amino-3-(2-methylsulfanylethyl)thiourea

1-amino-3-(2-methylsulfanylethyl)thiourea (PubChem CID 20526581) has the molecular formula C4H11N3S2 and a molecular weight of 165.29 g/mol. Its IUPAC name is 1-amino-3-(2-methylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-methylsulfanylethyl)thiourea
PubChem CID20526581
Molecular FormulaC4H11N3S2
Molecular Weight165.29 g/mol
Exact Mass165.04
IUPAC Name1-amino-3-(2-methylsulfanylethyl)thiourea
SMILESCSCCNC(=S)NN
InChIInChI=1S/C4H11N3S2/c1-9-3-2-6-4(8)7-5/h2-3,5H2,1H3,(H2,6,7,8)
InChIKeyNCUMMMUOIZYPAX-UHFFFAOYSA-N
XLogP-0.31
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.29
LogP ≤ 5-0.31
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-(2-methylsulfanylethyl)thiourea?
The IUPAC name of 1-amino-3-(2-methylsulfanylethyl)thiourea (CID 20526581) is 1-amino-3-(2-methylsulfanylethyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-methylsulfanylethyl)thiourea?
The canonical SMILES for 1-amino-3-(2-methylsulfanylethyl)thiourea is CSCCNC(=S)NN.
What is the InChIKey of 1-amino-3-(2-methylsulfanylethyl)thiourea?
The InChIKey is NCUMMMUOIZYPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3S2/c1-9-3-2-6-4(8)7-5/h2-3,5H2,1H3,(H2,6,7,8).
What are the key properties of 1-amino-3-(2-methylsulfanylethyl)thiourea?
1-amino-3-(2-methylsulfanylethyl)thiourea has a molecular weight of 165.29 g/mol, XLogP of -0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methylsulfanylethyl)thiourea is sourced from PubChem (CID 20526581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).