1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea

C25H31ClN6OS — CID 87612279

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C25H31ClN6OS/c1-32(2)23-19-6-4-5-7-20(19)29-24(31-23)28-18-11-8-16(9-12-18)15-27-25(34)30-21-14-17(26)10-13-22(21)33-3/h4-7,10,13-14,16,18H,8-9,11-12,15H2,1-3H3,(H2,27,30,34)(H,28,29,31)
InChIKeyZTBXTVZTXPWKRI-UHFFFAOYSA-N
MW499.08 g/mol
LogP5.32
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea (PubChem CID 87612279) has the molecular formula C25H31ClN6OS and a molecular weight of 499.08 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
PubChem CID87612279
Molecular FormulaC25H31ClN6OS
Molecular Weight499.08 g/mol
Exact Mass498.20
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C25H31ClN6OS/c1-32(2)23-19-6-4-5-7-20(19)29-24(31-23)28-18-11-8-16(9-12-18)15-27-25(34)30-21-14-17(26)10-13-22(21)33-3/h4-7,10,13-14,16,18H,8-9,11-12,15H2,1-3H3,(H2,27,30,34)(H,28,29,31)
InChIKeyZTBXTVZTXPWKRI-UHFFFAOYSA-N
XLogP5.32
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea with MolForge

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Related Compounds

1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87849684
2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773
2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 160651399
3-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2,6-dimethoxyphenol
CID 70995703
1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
2-N-[4-[(furan-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 161444301
2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376599
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-methylbenzamide
CID 10296688
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]quinoline-3-carboxamide;methane
CID 157175522
4-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2-methylphenol;methane
CID 161424485
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-hydroxy-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 157166205
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]nonanamide
CID 142230266

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea (CID 87612279) is 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea is COc1ccc(Cl)cc1NC(=S)NCC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?
The InChIKey is ZTBXTVZTXPWKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6OS/c1-32(2)23-19-6-4-5-7-20(19)29-24(31-23)28-18-11-8-16(9-12-18)15-27-25(34)30-21-14-17(26)10-13-22(21)33-3/h4-7,10,13-14,16,18H,8-9,11-12,15H2,1-3H3,(H2,27,30,34)(H,28,29,31).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea has a molecular weight of 499.08 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea is sourced from PubChem (CID 87612279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).