1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea

C15H20ClN7OS — CID 110190508

IUPAC1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea
SMILESCCNc1nc(NC(C)C)nc(SNC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H20ClN7OS/c1-4-17-12-20-13(18-9(2)3)22-15(21-12)25-23-14(24)19-11-7-5-10(16)6-8-11/h5-9H,4H2,1-3H3,(H2,19,23,24)(H2,17,18,20,21,22)
InChIKeyODSWYNRSUAIKQL-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.61
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea

1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea (PubChem CID 110190508) has the molecular formula C15H20ClN7OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea
PubChem CID110190508
Molecular FormulaC15H20ClN7OS
Molecular Weight381.89 g/mol
Exact Mass381.11
IUPAC Name1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea
SMILESCCNc1nc(NC(C)C)nc(SNC(=O)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H20ClN7OS/c1-4-17-12-20-13(18-9(2)3)22-15(21-12)25-23-14(24)19-11-7-5-10(16)6-8-11/h5-9H,4H2,1-3H3,(H2,19,23,24)(H2,17,18,20,21,22)
InChIKeyODSWYNRSUAIKQL-UHFFFAOYSA-N
XLogP3.61
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethyl]urea
CID 23607064
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CID 10733501
1-(2-aminobutyl)-3-(4-chlorophenyl)urea
CID 63733055
(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
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CID 61355731
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 55102669
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
1-[4-amino-6-(ethylamino)-5-methoxypyrimidin-2-yl]-3-(4-chlorophenyl)urea
CID 90077105
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
1-(3-chloro-4-fluorophenyl)-3-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]urea
CID 122325314
1-(4-chlorophenyl)-3-[(3R)-1-[(4-chlorophenyl)carbamoylamino]pentan-3-yl]urea
CID 40625211

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea (CID 110190508) is 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea is CCNc1nc(NC(C)C)nc(SNC(=O)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea?
The InChIKey is ODSWYNRSUAIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN7OS/c1-4-17-12-20-13(18-9(2)3)22-15(21-12)25-23-14(24)19-11-7-5-10(16)6-8-11/h5-9H,4H2,1-3H3,(H2,19,23,24)(H2,17,18,20,21,22).
What are the key properties of 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea?
1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea has a molecular weight of 381.89 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]urea is sourced from PubChem (CID 110190508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).