[(1-phenylpyrrol-2-yl)methylideneamino]thiourea

C12H12N4S — CID 957187

IUPAC[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccn1-c1ccccc1
InChIInChI=1S/C12H12N4S/c13-12(17)15-14-9-11-7-4-8-16(11)10-5-2-1-3-6-10/h1-9H,(H3,13,15,17)
InChIKeyIHFVTEBSGSHSEJ-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.64
Rot. Bonds3

About [(1-phenylpyrrol-2-yl)methylideneamino]thiourea

[(1-phenylpyrrol-2-yl)methylideneamino]thiourea (PubChem CID 957187) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is [(1-phenylpyrrol-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
PubChem CID957187
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccn1-c1ccccc1
InChIInChI=1S/C12H12N4S/c13-12(17)15-14-9-11-7-4-8-16(11)10-5-2-1-3-6-10/h1-9H,(H3,13,15,17)
InChIKeyIHFVTEBSGSHSEJ-UHFFFAOYSA-N
XLogP1.64
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 4264037
[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea
CID 4209967
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
1-(2-methylphenyl)-3-[(E)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 124548870
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
N-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-phenylacetamide
CID 4556577
[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrol-2-yl]methylideneamino]thiourea
CID 694652
[(2-phenyltriazol-4-yl)methylideneamino]thiourea
CID 73010771
2-naphthalen-1-yloxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]acetamide
CID 3763934
3-methoxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 4685961
1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6092625

Frequently Asked Questions

What is the IUPAC name of [(1-phenylpyrrol-2-yl)methylideneamino]thiourea?
The IUPAC name of [(1-phenylpyrrol-2-yl)methylideneamino]thiourea (CID 957187) is [(1-phenylpyrrol-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(1-phenylpyrrol-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(1-phenylpyrrol-2-yl)methylideneamino]thiourea is NC(=S)NN=Cc1cccn1-c1ccccc1.
What is the InChIKey of [(1-phenylpyrrol-2-yl)methylideneamino]thiourea?
The InChIKey is IHFVTEBSGSHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c13-12(17)15-14-9-11-7-4-8-16(11)10-5-2-1-3-6-10/h1-9H,(H3,13,15,17).
What are the key properties of [(1-phenylpyrrol-2-yl)methylideneamino]thiourea?
[(1-phenylpyrrol-2-yl)methylideneamino]thiourea has a molecular weight of 244.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-phenylpyrrol-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 957187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).