[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea

C14H15ClN4S — CID 878885

IUPAC[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H15ClN4S/c1-9-6-11(8-17-18-14(16)20)10(2)19(9)13-5-3-4-12(15)7-13/h3-8H,1-2H3,(H3,16,18,20)
InChIKeyBWYLTOJLBXOAJV-UHFFFAOYSA-N
MW306.82 g/mol
LogP2.91
Rot. Bonds3

About [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea

[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (PubChem CID 878885) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
PubChem CID878885
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H15ClN4S/c1-9-6-11(8-17-18-14(16)20)10(2)19(9)13-5-3-4-12(15)7-13/h3-8H,1-2H3,(H3,16,18,20)
InChIKeyBWYLTOJLBXOAJV-UHFFFAOYSA-N
XLogP2.91
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6872805
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 5346075
[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5346381
(2E)-2-{[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5347179
1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde N-methylthiosemicarbazone
CID 6871509
[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6876357
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6902821
[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5347423
5-(4-chlorophenyl)-4-{[(1-methyl-1H-pyrrol-2-yl)methylene]amino}-4H-1,2,4-triazole-3-thiol
CID 5350804
[1-(3-Chlorophenyl)-2,5-dimethylpyrrol-3-yl](hydroxyimino)methane
CID 6897484
1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
CID 6904296
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)-
CID 9589535

Frequently Asked Questions

What is the IUPAC name of [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (CID 878885) is [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is Cc1cc(C=NNC(N)=S)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is BWYLTOJLBXOAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4S/c1-9-6-11(8-17-18-14(16)20)10(2)19(9)13-5-3-4-12(15)7-13/h3-8H,1-2H3,(H3,16,18,20).
What are the key properties of [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 306.82 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 878885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).