1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea

C9H14N4OS3 — CID 139215875

IUPAC1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1sc(=S)n(C)c1C
InChIInChI=1S/C9H14N4OS3/c1-4-10-8(15)12-11-7(14)6-5(2)13(3)9(16)17-6/h4H2,1-3H3,(H,11,14)(H2,10,12,15)
InChIKeyAXULCGYDFZIXTM-UHFFFAOYSA-N
MW290.44 g/mol
LogP1.25
Rot. Bonds2

About 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea

1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea (PubChem CID 139215875) has the molecular formula C9H14N4OS3 and a molecular weight of 290.44 g/mol. Its IUPAC name is 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea
PubChem CID139215875
Molecular FormulaC9H14N4OS3
Molecular Weight290.44 g/mol
Exact Mass290.03
IUPAC Name1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1sc(=S)n(C)c1C
InChIInChI=1S/C9H14N4OS3/c1-4-10-8(15)12-11-7(14)6-5(2)13(3)9(16)17-6/h4H2,1-3H3,(H,11,14)(H2,10,12,15)
InChIKeyAXULCGYDFZIXTM-UHFFFAOYSA-N
XLogP1.25
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea?
The IUPAC name of 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea (CID 139215875) is 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea?
The canonical SMILES for 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea is CCNC(=S)NNC(=O)c1sc(=S)n(C)c1C.
What is the InChIKey of 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea?
The InChIKey is AXULCGYDFZIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS3/c1-4-10-8(15)12-11-7(14)6-5(2)13(3)9(16)17-6/h4H2,1-3H3,(H,11,14)(H2,10,12,15).
What are the key properties of 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea?
1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea has a molecular weight of 290.44 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-ethylthiourea is sourced from PubChem (CID 139215875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).