[(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea

C10H19N3S2 — CID 3697719

IUPAC[(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea
SMILESCCC1SC(C)CC(=NNC(N)=S)C1C
InChIInChI=1S/C10H19N3S2/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14)
InChIKeyUAUHIFSBKYNFHU-UHFFFAOYSA-N
MW245.42 g/mol
LogP2.12
Rot. Bonds2

About [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea

[(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea (PubChem CID 3697719) has the molecular formula C10H19N3S2 and a molecular weight of 245.42 g/mol. Its IUPAC name is [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea
PubChem CID3697719
Molecular FormulaC10H19N3S2
Molecular Weight245.42 g/mol
Exact Mass245.10
IUPAC Name[(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea
SMILESCCC1SC(C)CC(=NNC(N)=S)C1C
InChIInChI=1S/C10H19N3S2/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14)
InChIKeyUAUHIFSBKYNFHU-UHFFFAOYSA-N
XLogP2.12
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea?
The IUPAC name of [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea (CID 3697719) is [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea.
What is the SMILES notation for [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea?
The canonical SMILES for [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea is CCC1SC(C)CC(=NNC(N)=S)C1C.
What is the InChIKey of [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea?
The InChIKey is UAUHIFSBKYNFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S2/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14).
What are the key properties of [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea?
[(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea has a molecular weight of 245.42 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-ethyl-3,6-dimethylthian-4-ylidene)amino]thiourea is sourced from PubChem (CID 3697719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).