1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea

C20H18N4OS — CID 12938019

IUPAC1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C20H18N4OS/c1-2-12-21-20(26)24-23-19(25)16-13-18(14-8-4-3-5-9-14)22-17-11-7-6-10-15(16)17/h2-11,13H,1,12H2,(H,23,25)(H2,21,24,26)
InChIKeyWQVXGGLRDTYVCZ-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.20
Rot. Bonds4

About 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea

1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea (PubChem CID 12938019) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea
PubChem CID12938019
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C20H18N4OS/c1-2-12-21-20(26)24-23-19(25)16-13-18(14-8-4-3-5-9-14)22-17-11-7-6-10-15(16)17/h2-11,13H,1,12H2,(H,23,25)(H2,21,24,26)
InChIKeyWQVXGGLRDTYVCZ-UHFFFAOYSA-N
XLogP3.20
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
1-[2-(dimethylamino)ethyl]-3-[[2-(4-fluorophenyl)quinoline-4-carbonyl]amino]thiourea
CID 8628003
2-(3,4-dichlorophenyl)-N-prop-2-enylquinoline-4-carboxamide
CID 5209906
1-(2-methoxyethyl)-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea
CID 24819782
1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
CID 4501252
N-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 31012307
1-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-pentylthiourea
CID 9220474
N-[2,2-dimethyl-3-[[2-(4-phenylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 4057293
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-prop-2-enylthiourea
CID 3964823
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiourea
CID 4500720
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea (CID 12938019) is 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea?
The InChIKey is WQVXGGLRDTYVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-2-12-21-20(26)24-23-19(25)16-13-18(14-8-4-3-5-9-14)22-17-11-7-6-10-15(16)17/h2-11,13H,1,12H2,(H,23,25)(H2,21,24,26).
What are the key properties of 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea?
1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea has a molecular weight of 362.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 12938019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).