1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea

C32H35ClFN9OS — CID 175391864

IUPAC1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea
SMILESNC(=S)N(NC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1)c1ccccc1Cl
InChIInChI=1S/C32H35ClFN9OS/c33-26-8-4-5-9-27(26)43(29(35)45)42-28(44)18-21-12-16-25(17-13-21)38-32-40-30(36-19-22-6-2-1-3-7-22)39-31(41-32)37-20-23-10-14-24(34)15-11-23/h4-5,8-17,22H,1-3,6-7,18-20H2,(H2,35,45)(H,42,44)(H3,36,37,38,39,40,41)
InChIKeyUXTYKDCEGJKEFV-UHFFFAOYSA-N
MW648.21 g/mol
LogP6.34
Rot. Bonds11

About 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea

1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea (PubChem CID 175391864) has the molecular formula C32H35ClFN9OS and a molecular weight of 648.21 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea
PubChem CID175391864
Molecular FormulaC32H35ClFN9OS
Molecular Weight648.21 g/mol
Exact Mass647.24
IUPAC Name1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea
SMILESNC(=S)N(NC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1)c1ccccc1Cl
InChIInChI=1S/C32H35ClFN9OS/c33-26-8-4-5-9-27(26)43(29(35)45)42-28(44)18-21-12-16-25(17-13-21)38-32-40-30(36-19-22-6-2-1-3-7-22)39-31(41-32)37-20-23-10-14-24(34)15-11-23/h4-5,8-17,22H,1-3,6-7,18-20H2,(H2,35,45)(H,42,44)(H3,36,37,38,39,40,41)
InChIKeyUXTYKDCEGJKEFV-UHFFFAOYSA-N
XLogP6.34
TPSA133.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.21
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea (CID 175391864) is 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea is NC(=S)N(NC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea?
The InChIKey is UXTYKDCEGJKEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN9OS/c33-26-8-4-5-9-27(26)43(29(35)45)42-28(44)18-21-12-16-25(17-13-21)38-32-40-30(36-19-22-6-2-1-3-7-22)39-31(41-32)37-20-23-10-14-24(34)15-11-23/h4-5,8-17,22H,1-3,6-7,18-20H2,(H2,35,45)(H,42,44)(H3,36,37,38,39,40,41).
What are the key properties of 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea?
1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea has a molecular weight of 648.21 g/mol, XLogP of 6.34, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1-[[2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetyl]amino]thiourea is sourced from PubChem (CID 175391864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).