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

C8H12N4S — CID 135468189

IUPAC1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc[nH]1
InChIInChI=1S/C8H12N4S/c1-2-9-8(13)12-11-6-7-4-3-5-10-7/h3-6,10H,2H2,1H3,(H2,9,12,13)/b11-6+
InChIKeyNPHZHJZPCVFARB-IZZDOVSWSA-N
MW196.28 g/mol
LogP0.83
Rot. Bonds3

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

1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea (PubChem CID 135468189) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
PubChem CID135468189
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1ccc[nH]1
InChIInChI=1S/C8H12N4S/c1-2-9-8(13)12-11-6-7-4-3-5-10-7/h3-6,10H,2H2,1H3,(H2,9,12,13)/b11-6+
InChIKeyNPHZHJZPCVFARB-IZZDOVSWSA-N
XLogP0.83
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.83
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-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
CID 137156420
1-ethyl-3-[(E)-1H-pyrazol-5-ylmethylideneamino]thiourea
CID 137272915
N-(1H-pyrrol-2-ylmethylideneamino)pentanamide
CID 4048770
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
N-[(E)-1H-pyrrol-2-ylmethylideneamino]hexanamide
CID 135716593
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
N-(1H-pyrrol-2-ylmethylideneamino)decanamide
CID 4196902
4-methyl-N-(1H-pyrrol-2-ylmethylideneamino)aniline
CID 136704705
1-(4-nitrophenyl)-3-(1H-pyrrol-2-ylmethylideneamino)thiourea
CID 137244886
1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135846336
2-methyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135688246

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea (CID 135468189) is 1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea is CCNC(=S)N/N=C/c1ccc[nH]1.
What is the InChIKey of 1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The InChIKey is NPHZHJZPCVFARB-IZZDOVSWSA-N. The full InChI is InChI=1S/C8H12N4S/c1-2-9-8(13)12-11-6-7-4-3-5-10-7/h3-6,10H,2H2,1H3,(H2,9,12,13)/b11-6+.
What are the key properties of 1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea has a molecular weight of 196.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 135468189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).