1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea

C20H19ClN4OS — CID 7940652

IUPAC1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C20H19ClN4OS/c1-12(2)22-20(27)25-24-19(26)16-11-18(13-7-9-14(21)10-8-13)23-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H,24,26)(H2,22,25,27)
InChIKeyNCDAJRSHSGVNMY-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.07
Rot. Bonds3

About 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea

1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea (PubChem CID 7940652) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
PubChem CID7940652
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C20H19ClN4OS/c1-12(2)22-20(27)25-24-19(26)16-11-18(13-7-9-14(21)10-8-13)23-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H,24,26)(H2,22,25,27)
InChIKeyNCDAJRSHSGVNMY-UHFFFAOYSA-N
XLogP4.07
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
N-[1-[2-[2-(4-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24644519
2-(4-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]quinoline-4-carboxamide
CID 9299791
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 5141556
2-(4-chlorophenyl)-N'-(2-methylcyclopropanecarbonyl)quinoline-4-carbohydrazide
CID 24540320
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
2-(4-chlorophenyl)-N'-(3,4,5-trimethoxybenzoyl)quinoline-4-carbohydrazide
CID 24540316
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 2327988
2-(4-chlorophenyl)-N'-[3-(methylsulfinylmethyl)benzoyl]quinoline-4-carbohydrazide
CID 134011618
1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea
CID 9425509
3-[[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]carbamoyl]-4-methylbenzenesulfonamide
CID 24540352

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea (CID 7940652) is 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea is CC(C)NC(=S)NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea?
The InChIKey is NCDAJRSHSGVNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-12(2)22-20(27)25-24-19(26)16-11-18(13-7-9-14(21)10-8-13)23-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H,24,26)(H2,22,25,27).
What are the key properties of 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea?
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea has a molecular weight of 398.92 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7940652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).