1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

C9H13N3S2 — CID 6114938

IUPAC1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCC(C)NC(=S)N/N=C/c1cccs1
InChIInChI=1S/C9H13N3S2/c1-7(2)11-9(13)12-10-6-8-4-3-5-14-8/h3-7H,1-2H3,(H2,11,12,13)/b10-6+
InChIKeyKNGCOKJKNHXYOW-UXBLZVDNSA-N
MW227.36 g/mol
LogP1.95
Rot. Bonds3

About 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 6114938) has the molecular formula C9H13N3S2 and a molecular weight of 227.36 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID6114938
Molecular FormulaC9H13N3S2
Molecular Weight227.36 g/mol
Exact Mass227.06
IUPAC Name1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCC(C)NC(=S)N/N=C/c1cccs1
InChIInChI=1S/C9H13N3S2/c1-7(2)11-9(13)12-10-6-8-4-3-5-14-8/h3-7H,1-2H3,(H2,11,12,13)/b10-6+
InChIKeyKNGCOKJKNHXYOW-UXBLZVDNSA-N
XLogP1.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 51.95
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 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 6114938) is 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is CC(C)NC(=S)N/N=C/c1cccs1.
What is the InChIKey of 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is KNGCOKJKNHXYOW-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H13N3S2/c1-7(2)11-9(13)12-10-6-8-4-3-5-14-8/h3-7H,1-2H3,(H2,11,12,13)/b10-6+.
What are the key properties of 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 227.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 6114938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).