[(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea

C20H18N6S — CID 5344334

IUPAC[(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESCn1cc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)c2ccccc21
InChIInChI=1S/C20H18N6S/c1-25-13-17(16-9-5-6-10-18(16)25)19-14(11-22-23-20(21)27)12-26(24-19)15-7-3-2-4-8-15/h2-13H,1H3,(H3,21,23,27)/b22-11+
InChIKeyLFFFLFFNQAENNC-SSDVNMTOSA-N
MW374.47 g/mol
LogP3.20
Rot. Bonds4

About [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea

[(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea (PubChem CID 5344334) has the molecular formula C20H18N6S and a molecular weight of 374.47 g/mol. Its IUPAC name is [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
PubChem CID5344334
Molecular FormulaC20H18N6S
Molecular Weight374.47 g/mol
Exact Mass374.13
IUPAC Name[(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESCn1cc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)c2ccccc21
InChIInChI=1S/C20H18N6S/c1-25-13-17(16-9-5-6-10-18(16)25)19-14(11-22-23-20(21)27)12-26(24-19)15-7-3-2-4-8-15/h2-13H,1H3,(H3,21,23,27)/b22-11+
InChIKeyLFFFLFFNQAENNC-SSDVNMTOSA-N
XLogP3.20
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 9071653
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 3966220
[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 5407269
[(1-acetylindol-3-yl)methylideneamino]thiourea
CID 3429899
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
ethyl N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075938
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
[(E)-[2-(3-methylimidazol-4-yl)quinolin-4-yl]methylideneamino]thiourea
CID 58896745
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
CID 7933820
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8978837
4-amino-N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9070760

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea (CID 5344334) is [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is Cn1cc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)c2ccccc21.
What is the InChIKey of [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is LFFFLFFNQAENNC-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18N6S/c1-25-13-17(16-9-5-6-10-18(16)25)19-14(11-22-23-20(21)27)12-26(24-19)15-7-3-2-4-8-15/h2-13H,1H3,(H3,21,23,27)/b22-11+.
What are the key properties of [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
[(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 374.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 5344334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).