1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea

C12H17N3S — CID 6111533

IUPAC1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea
SMILESC/C(=N\NC(=S)NC(C)C)c1ccccc1
InChIInChI=1S/C12H17N3S/c1-9(2)13-12(16)15-14-10(3)11-7-5-4-6-8-11/h4-9H,1-3H3,(H2,13,15,16)/b14-10+
InChIKeyFUPVCJQZHKZHDJ-GXDHUFHOSA-N
MW235.36 g/mol
LogP2.28
Rot. Bonds3

About 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea

1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea (PubChem CID 6111533) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea
PubChem CID6111533
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea
SMILESC/C(=N\NC(=S)NC(C)C)c1ccccc1
InChIInChI=1S/C12H17N3S/c1-9(2)13-12(16)15-14-10(3)11-7-5-4-6-8-11/h4-9H,1-3H3,(H2,13,15,16)/b14-10+
InChIKeyFUPVCJQZHKZHDJ-GXDHUFHOSA-N
XLogP2.28
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea (CID 6111533) is 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea is C/C(=N\NC(=S)NC(C)C)c1ccccc1.
What is the InChIKey of 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea?
The InChIKey is FUPVCJQZHKZHDJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9(2)13-12(16)15-14-10(3)11-7-5-4-6-8-11/h4-9H,1-3H3,(H2,13,15,16)/b14-10+.
What are the key properties of 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea?
1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea has a molecular weight of 235.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 6111533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).