1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea

C12H13N5S — CID 155563436

IUPAC1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1ccn[nH]1
InChIInChI=1S/C12H13N5S/c1-9(11-7-8-13-16-11)15-17-12(18)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,16)(H2,14,17,18)/b15-9+
InChIKeyNUTNYSCELJULTL-OQLLNIDSSA-N
MW259.34 g/mol
LogP2.12
Rot. Bonds3

About 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea

1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea (PubChem CID 155563436) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
PubChem CID155563436
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1ccn[nH]1
InChIInChI=1S/C12H13N5S/c1-9(11-7-8-13-16-11)15-17-12(18)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,16)(H2,14,17,18)/b15-9+
InChIKeyNUTNYSCELJULTL-OQLLNIDSSA-N
XLogP2.12
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
N-(1H-indazol-4-yl)thiourea
CID 3751694
2-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-1-hydrazinecarbothioamide
CID 9583875
1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
CID 135679508
AC1Ljdm9
CID 972523
1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 135473018
3-methyl-N-phenylpyrazole-1-carbothioamide
CID 716914
1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 2727280
1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea
CID 135473029
1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 136870142
1-(5-methyl-1H-pyrazol-3-yl)-3-phenylthiourea
CID 4557368
(Phenylamino)pyrazolylmethane-1-thione
CID 20788050

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea (CID 155563436) is 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea is C/C(=N\NC(=S)Nc1ccccc1)c1ccn[nH]1.
What is the InChIKey of 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea?
The InChIKey is NUTNYSCELJULTL-OQLLNIDSSA-N. The full InChI is InChI=1S/C12H13N5S/c1-9(11-7-8-13-16-11)15-17-12(18)14-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,16)(H2,14,17,18)/b15-9+.
What are the key properties of 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea?
1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea has a molecular weight of 259.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea is sourced from PubChem (CID 155563436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).