1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea

C8H11N3S2 — CID 5217488

IUPAC1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea
SMILESCNC(=S)NN=Cc1ccc(C)s1
InChIInChI=1S/C8H11N3S2/c1-6-3-4-7(13-6)5-10-11-8(12)9-2/h3-5H,1-2H3,(H2,9,11,12)
InChIKeyRDTDNZWXNRCCBQ-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.48
Rot. Bonds2

About 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea

1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea (PubChem CID 5217488) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea
PubChem CID5217488
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Name1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea
SMILESCNC(=S)NN=Cc1ccc(C)s1
InChIInChI=1S/C8H11N3S2/c1-6-3-4-7(13-6)5-10-11-8(12)9-2/h3-5H,1-2H3,(H2,9,11,12)
InChIKeyRDTDNZWXNRCCBQ-UHFFFAOYSA-N
XLogP1.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.48
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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Related Compounds

[(Z)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 5396200
[(E)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 5363938
1-(2-methoxyethyl)-3-[(Z)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 6383625
2-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418279
2-hydroxy-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5417784
2-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5396825
N-[(5-methylthiophen-2-yl)methylideneamino]cyclohexanecarboxamide
CID 922314
4-methyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418148
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
2-methyl-N-[(5-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 761677
2-methyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 6886797
N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-propan-2-yloxamide
CID 9351587

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea (CID 5217488) is 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea is CNC(=S)NN=Cc1ccc(C)s1.
What is the InChIKey of 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea?
The InChIKey is RDTDNZWXNRCCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c1-6-3-4-7(13-6)5-10-11-8(12)9-2/h3-5H,1-2H3,(H2,9,11,12).
What are the key properties of 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea?
1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea has a molecular weight of 213.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 5217488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).