1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea

C7H10N4S — CID 137156420

IUPAC1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1ccc[nH]1
InChIInChI=1S/C7H10N4S/c1-8-7(12)11-10-5-6-3-2-4-9-6/h2-5,9H,1H3,(H2,8,11,12)/b10-5+
InChIKeySYYWMKZEDFZNDB-BJMVGYQFSA-N
MW182.25 g/mol
LogP0.44
Rot. Bonds2

About 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea

1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea (PubChem CID 137156420) has the molecular formula C7H10N4S and a molecular weight of 182.25 g/mol. Its IUPAC name is 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
PubChem CID137156420
Molecular FormulaC7H10N4S
Molecular Weight182.25 g/mol
Exact Mass182.06
IUPAC Name1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1ccc[nH]1
InChIInChI=1S/C7H10N4S/c1-8-7(12)11-10-5-6-3-2-4-9-6/h2-5,9H,1H3,(H2,8,11,12)/b10-5+
InChIKeySYYWMKZEDFZNDB-BJMVGYQFSA-N
XLogP0.44
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.44
H-Bond Donors ≤ 53
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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Related Compounds

1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
CID 135468189
2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135688246
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea
CID 137244886
N-(1H-pyrrol-2-ylmethylideneamino)pentanamide
CID 4048770
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
4-methyl-N-(1H-pyrrol-2-ylmethylideneamino)aniline
CID 136704705
3-methyl-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135801543
N-(1H-pyrrol-2-ylmethylideneamino)cyclopropanecarboxamide
CID 4548448
2-chloro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 904379

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea (CID 137156420) is 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea is CNC(=S)N/N=C/c1ccc[nH]1.
What is the InChIKey of 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The InChIKey is SYYWMKZEDFZNDB-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H10N4S/c1-8-7(12)11-10-5-6-3-2-4-9-6/h2-5,9H,1H3,(H2,8,11,12)/b10-5+.
What are the key properties of 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea has a molecular weight of 182.25 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 137156420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).