1-amino-3-(thian-2-ylmethyl)urea

C7H15N3OS — CID 80613169

IUPAC1-amino-3-(thian-2-ylmethyl)urea
SMILESNNC(=O)NCC1CCCCS1
InChIInChI=1S/C7H15N3OS/c8-10-7(11)9-5-6-3-1-2-4-12-6/h6H,1-5,8H2,(H2,9,10,11)
InChIKeyIDKCSSLATAVPCA-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.44
Rot. Bonds2

About 1-amino-3-(thian-2-ylmethyl)urea

1-amino-3-(thian-2-ylmethyl)urea (PubChem CID 80613169) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-amino-3-(thian-2-ylmethyl)urea.

Molecular Properties

Compound Name1-amino-3-(thian-2-ylmethyl)urea
PubChem CID80613169
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC Name1-amino-3-(thian-2-ylmethyl)urea
SMILESNNC(=O)NCC1CCCCS1
InChIInChI=1S/C7H15N3OS/c8-10-7(11)9-5-6-3-1-2-4-12-6/h6H,1-5,8H2,(H2,9,10,11)
InChIKeyIDKCSSLATAVPCA-UHFFFAOYSA-N
XLogP0.44
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(thian-2-ylmethyl)urea?
The IUPAC name of 1-amino-3-(thian-2-ylmethyl)urea (CID 80613169) is 1-amino-3-(thian-2-ylmethyl)urea.
What is the SMILES notation for 1-amino-3-(thian-2-ylmethyl)urea?
The canonical SMILES for 1-amino-3-(thian-2-ylmethyl)urea is NNC(=O)NCC1CCCCS1.
What is the InChIKey of 1-amino-3-(thian-2-ylmethyl)urea?
The InChIKey is IDKCSSLATAVPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c8-10-7(11)9-5-6-3-1-2-4-12-6/h6H,1-5,8H2,(H2,9,10,11).
What are the key properties of 1-amino-3-(thian-2-ylmethyl)urea?
1-amino-3-(thian-2-ylmethyl)urea has a molecular weight of 189.28 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(thian-2-ylmethyl)urea is sourced from PubChem (CID 80613169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).