1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea

C7H9N3S2 — CID 119086278

IUPAC1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCN(/N=C/c1cccs1)C(N)=S
InChIInChI=1S/C7H9N3S2/c1-10(7(8)11)9-5-6-3-2-4-12-6/h2-5H,1H3,(H2,8,11)/b9-5+
InChIKeyMVKQCSDLFAUFRC-WEVVVXLNSA-N
MW199.30 g/mol
LogP1.26
Rot. Bonds2

About 1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea

1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 119086278) has the molecular formula C7H9N3S2 and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID119086278
Molecular FormulaC7H9N3S2
Molecular Weight199.30 g/mol
Exact Mass199.02
IUPAC Name1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCN(/N=C/c1cccs1)C(N)=S
InChIInChI=1S/C7H9N3S2/c1-10(7(8)11)9-5-6-3-2-4-12-6/h2-5H,1H3,(H2,8,11)/b9-5+
InChIKeyMVKQCSDLFAUFRC-WEVVVXLNSA-N
XLogP1.26
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
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-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 119086278) is 1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea is CN(/N=C/c1cccs1)C(N)=S.
What is the InChIKey of 1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is MVKQCSDLFAUFRC-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H9N3S2/c1-10(7(8)11)9-5-6-3-2-4-12-6/h2-5H,1H3,(H2,8,11)/b9-5+.
What are the key properties of 1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 199.30 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 119086278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).