1,3-diamino-1-(1,3-thiazol-4-yl)urea

C4H7N5OS — CID 174515727

IUPAC1,3-diamino-1-(1,3-thiazol-4-yl)urea
SMILESNNC(=O)N(N)c1cscn1
InChIInChI=1S/C4H7N5OS/c5-8-4(10)9(6)3-1-11-2-7-3/h1-2H,5-6H2,(H,8,10)
InChIKeyCNUFPGSSISYWDQ-UHFFFAOYSA-N
MW173.20 g/mol
LogP-0.59
Rot. Bonds1

About 1,3-diamino-1-(1,3-thiazol-4-yl)urea

1,3-diamino-1-(1,3-thiazol-4-yl)urea (PubChem CID 174515727) has the molecular formula C4H7N5OS and a molecular weight of 173.20 g/mol. Its IUPAC name is 1,3-diamino-1-(1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1,3-diamino-1-(1,3-thiazol-4-yl)urea
PubChem CID174515727
Molecular FormulaC4H7N5OS
Molecular Weight173.20 g/mol
Exact Mass173.04
IUPAC Name1,3-diamino-1-(1,3-thiazol-4-yl)urea
SMILESNNC(=O)N(N)c1cscn1
InChIInChI=1S/C4H7N5OS/c5-8-4(10)9(6)3-1-11-2-7-3/h1-2H,5-6H2,(H,8,10)
InChIKeyCNUFPGSSISYWDQ-UHFFFAOYSA-N
XLogP-0.59
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1,3-diamino-1-(1,3-thiazol-2-yl)urea
CID 90009382
1,3-thiazole-4-carbohydrazide;hydrochloride
CID 146013643
2-(1,3-thiazol-4-yl)acetohydrazide
CID 53297918
3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]butanehydrazide
CID 63583188
2-[ethyl(1,3-thiazol-4-yl)amino]acetic acid
CID 69201905
2-methyl-3-[methyl(1,3-thiazol-4-ylmethyl)amino]butanehydrazide
CID 79409328
1,3-diamino-1-(4-sulfanylidene-1H-pyrimidin-6-yl)urea
CID 174622731
N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 175705206
bis(1,3-thiazol-4-yl)methylhydrazine
CID 130679105
N-(1-amino-3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 65193010
N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 58337725
methyl (2S)-2-[1-(1,3-thiazol-4-yl)ethylamino]propanoate
CID 104865936

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(1,3-thiazol-4-yl)urea?
The IUPAC name of 1,3-diamino-1-(1,3-thiazol-4-yl)urea (CID 174515727) is 1,3-diamino-1-(1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1,3-diamino-1-(1,3-thiazol-4-yl)urea?
The canonical SMILES for 1,3-diamino-1-(1,3-thiazol-4-yl)urea is NNC(=O)N(N)c1cscn1.
What is the InChIKey of 1,3-diamino-1-(1,3-thiazol-4-yl)urea?
The InChIKey is CNUFPGSSISYWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N5OS/c5-8-4(10)9(6)3-1-11-2-7-3/h1-2H,5-6H2,(H,8,10).
What are the key properties of 1,3-diamino-1-(1,3-thiazol-4-yl)urea?
1,3-diamino-1-(1,3-thiazol-4-yl)urea has a molecular weight of 173.20 g/mol, XLogP of -0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(1,3-thiazol-4-yl)urea is sourced from PubChem (CID 174515727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).