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

C12H15N5O2S4 — CID 5142568

IUPAC1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
SMILESCc1c(NC(=O)NNC(=O)c2sc(=S)n(C)c2C)sc(=S)n1C
InChIInChI=1S/C12H15N5O2S4/c1-5-7(22-11(20)16(5)3)8(18)14-15-10(19)13-9-6(2)17(4)12(21)23-9/h1-4H3,(H,14,18)(H2,13,15,19)
InChIKeyOLLRUJNBGSUGHW-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.03
Rot. Bonds2

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

1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea (PubChem CID 5142568) has the molecular formula C12H15N5O2S4 and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
PubChem CID5142568
Molecular FormulaC12H15N5O2S4
Molecular Weight389.55 g/mol
Exact Mass389.01
IUPAC Name1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea
SMILESCc1c(NC(=O)NNC(=O)c2sc(=S)n(C)c2C)sc(=S)n1C
InChIInChI=1S/C12H15N5O2S4/c1-5-7(22-11(20)16(5)3)8(18)14-15-10(19)13-9-6(2)17(4)12(21)23-9/h1-4H3,(H,14,18)(H2,13,15,19)
InChIKeyOLLRUJNBGSUGHW-UHFFFAOYSA-N
XLogP3.03
TPSA80.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
The IUPAC name of 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea (CID 5142568) is 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea.
What is the SMILES notation for 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
The canonical SMILES for 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea is Cc1c(NC(=O)NNC(=O)c2sc(=S)n(C)c2C)sc(=S)n1C.
What is the InChIKey of 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
The InChIKey is OLLRUJNBGSUGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S4/c1-5-7(22-11(20)16(5)3)8(18)14-15-10(19)13-9-6(2)17(4)12(21)23-9/h1-4H3,(H,14,18)(H2,13,15,19).
What are the key properties of 1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea?
1-[(3,4-dimethyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea has a molecular weight of 389.55 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 5142568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).