[(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea

C12H17N3S2 — CID 5354428

IUPAC[(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea
SMILESC/C(CCSCc1ccccc1)=N/NC(N)=S
InChIInChI=1S/C12H17N3S2/c1-10(14-15-12(13)16)7-8-17-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H3,13,15,16)/b14-10-
InChIKeyZTBLQMYQBZFPBQ-UVTDQMKNSA-N
MW267.42 g/mol
LogP2.52
Rot. Bonds6

About [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea

[(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea (PubChem CID 5354428) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea
PubChem CID5354428
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name[(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea
SMILESC/C(CCSCc1ccccc1)=N/NC(N)=S
InChIInChI=1S/C12H17N3S2/c1-10(14-15-12(13)16)7-8-17-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H3,13,15,16)/b14-10-
InChIKeyZTBLQMYQBZFPBQ-UVTDQMKNSA-N
XLogP2.52
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea?
The IUPAC name of [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea (CID 5354428) is [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea.
What is the SMILES notation for [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea?
The canonical SMILES for [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea is C/C(CCSCc1ccccc1)=N/NC(N)=S.
What is the InChIKey of [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea?
The InChIKey is ZTBLQMYQBZFPBQ-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-10(14-15-12(13)16)7-8-17-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H3,13,15,16)/b14-10-.
What are the key properties of [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea?
[(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea has a molecular weight of 267.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea is sourced from PubChem (CID 5354428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).