1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea

C16H15Cl2N3OS — CID 3783826

IUPAC1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C16H15Cl2N3OS/c1-2-7-19-16(23)20-14-4-3-8-21(15(14)22)10-11-5-6-12(17)13(18)9-11/h2-6,8-9H,1,7,10H2,(H2,19,20,23)
InChIKeyVOQWUIWZVUJFST-UHFFFAOYSA-N
MW368.29 g/mol
LogP3.68
Rot. Bonds5

About 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea

1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea (PubChem CID 3783826) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea
PubChem CID3783826
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C16H15Cl2N3OS/c1-2-7-19-16(23)20-14-4-3-8-21(15(14)22)10-11-5-6-12(17)13(18)9-11/h2-6,8-9H,1,7,10H2,(H2,19,20,23)
InChIKeyVOQWUIWZVUJFST-UHFFFAOYSA-N
XLogP3.68
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea (CID 3783826) is 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea?
The InChIKey is VOQWUIWZVUJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-2-7-19-16(23)20-14-4-3-8-21(15(14)22)10-11-5-6-12(17)13(18)9-11/h2-6,8-9H,1,7,10H2,(H2,19,20,23).
What are the key properties of 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea?
1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea has a molecular weight of 368.29 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 3783826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).