1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea

C16H18N4S — CID 10069308

IUPAC1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
SMILESCCCNC(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C16H18N4S/c1-2-11-18-16(21)20-19-15(13-8-4-3-5-9-13)14-10-6-7-12-17-14/h3-10,12H,2,11H2,1H3,(H2,18,20,21)/b19-15+
InChIKeyAEOVUGKKVMZXNA-XDJHFCHBSA-N
MW298.42 g/mol
LogP2.71
Rot. Bonds5

About 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea

1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea (PubChem CID 10069308) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea.

Molecular Properties

Compound Name1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
PubChem CID10069308
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
SMILESCCCNC(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C16H18N4S/c1-2-11-18-16(21)20-19-15(13-8-4-3-5-9-13)14-10-6-7-12-17-14/h3-10,12H,2,11H2,1H3,(H2,18,20,21)/b19-15+
InChIKeyAEOVUGKKVMZXNA-XDJHFCHBSA-N
XLogP2.71
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
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-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
CID 161470445
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005727
chlorocopper;methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
CID 50910622
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)
CID 16749582
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
CID 54757236
1-[(2-hydroxyphenyl)methylideneamino]-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3037709
1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
CID 158902035
1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 143919676

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea?
The IUPAC name of 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea (CID 10069308) is 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea.
What is the SMILES notation for 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea?
The canonical SMILES for 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea is CCCNC(=S)N/N=C(\c1ccccc1)c1ccccn1.
What is the InChIKey of 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea?
The InChIKey is AEOVUGKKVMZXNA-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H18N4S/c1-2-11-18-16(21)20-19-15(13-8-4-3-5-9-13)14-10-6-7-12-17-14/h3-10,12H,2,11H2,1H3,(H2,18,20,21)/b19-15+.
What are the key properties of 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea?
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea has a molecular weight of 298.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea is sourced from PubChem (CID 10069308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).