1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea

C12H11ClN4S — CID 135770468

IUPAC1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1ccc[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4S/c13-9-3-5-10(6-4-9)16-12(18)17-15-8-11-2-1-7-14-11/h1-8,14H,(H2,16,17,18)/b15-8+
InChIKeyNYOYXQSWCHOPNR-OVCLIPMQSA-N
MW278.77 g/mol
LogP2.99
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea

1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea (PubChem CID 135770468) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
PubChem CID135770468
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1ccc[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4S/c13-9-3-5-10(6-4-9)16-12(18)17-15-8-11-2-1-7-14-11/h1-8,14H,(H2,16,17,18)/b15-8+
InChIKeyNYOYXQSWCHOPNR-OVCLIPMQSA-N
XLogP2.99
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea (CID 135770468) is 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea is S=C(N/N=C/c1ccc[nH]1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The InChIKey is NYOYXQSWCHOPNR-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H11ClN4S/c13-9-3-5-10(6-4-9)16-12(18)17-15-8-11-2-1-7-14-11/h1-8,14H,(H2,16,17,18)/b15-8+.
What are the key properties of 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea has a molecular weight of 278.77 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 135770468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).