[(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea

C8H17N3S2 — CID 71339972

IUPAC[(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea
SMILESCCSCC(C)C(C)=NNC(N)=S
InChIInChI=1S/C8H17N3S2/c1-4-13-5-6(2)7(3)10-11-8(9)12/h6H,4-5H2,1-3H3,(H3,9,11,12)
InChIKeyUTDMCTYPPCKPOJ-UHFFFAOYSA-N
MW219.38 g/mol
LogP1.58
Rot. Bonds5

About [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea

[(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea (PubChem CID 71339972) has the molecular formula C8H17N3S2 and a molecular weight of 219.38 g/mol. Its IUPAC name is [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea
PubChem CID71339972
Molecular FormulaC8H17N3S2
Molecular Weight219.38 g/mol
Exact Mass219.09
IUPAC Name[(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea
SMILESCCSCC(C)C(C)=NNC(N)=S
InChIInChI=1S/C8H17N3S2/c1-4-13-5-6(2)7(3)10-11-8(9)12/h6H,4-5H2,1-3H3,(H3,9,11,12)
InChIKeyUTDMCTYPPCKPOJ-UHFFFAOYSA-N
XLogP1.58
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.38
LogP ≤ 51.58
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 [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea?
The IUPAC name of [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea (CID 71339972) is [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea.
What is the SMILES notation for [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea?
The canonical SMILES for [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea is CCSCC(C)C(C)=NNC(N)=S.
What is the InChIKey of [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea?
The InChIKey is UTDMCTYPPCKPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S2/c1-4-13-5-6(2)7(3)10-11-8(9)12/h6H,4-5H2,1-3H3,(H3,9,11,12).
What are the key properties of [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea?
[(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea has a molecular weight of 219.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethylsulfanyl-3-methylbutan-2-ylidene)amino]thiourea is sourced from PubChem (CID 71339972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).