1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea

C25H31FN6S — CID 87849611

IUPAC1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea
SMILESCC(NC(=S)NC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN6S/c1-16(17-8-10-18(26)11-9-17)27-25(33)29-20-14-12-19(13-15-20)28-24-30-22-7-5-4-6-21(22)23(31-24)32(2)3/h4-11,16,19-20H,12-15H2,1-3H3,(H2,27,29,33)(H,28,30,31)
InChIKeyWUTXHSDKKIGAAX-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.78
Rot. Bonds6

About 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea

1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea (PubChem CID 87849611) has the molecular formula C25H31FN6S and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea
PubChem CID87849611
Molecular FormulaC25H31FN6S
Molecular Weight466.63 g/mol
Exact Mass466.23
IUPAC Name1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea
SMILESCC(NC(=S)NC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN6S/c1-16(17-8-10-18(26)11-9-17)27-25(33)29-20-14-12-19(13-15-20)28-24-30-22-7-5-4-6-21(22)23(31-24)32(2)3/h4-11,16,19-20H,12-15H2,1-3H3,(H2,27,29,33)(H,28,30,31)
InChIKeyWUTXHSDKKIGAAX-UHFFFAOYSA-N
XLogP4.78
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea (CID 87849611) is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea is CC(NC(=S)NC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is WUTXHSDKKIGAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6S/c1-16(17-8-10-18(26)11-9-17)27-25(33)29-20-14-12-19(13-15-20)28-24-30-22-7-5-4-6-21(22)23(31-24)32(2)3/h4-11,16,19-20H,12-15H2,1-3H3,(H2,27,29,33)(H,28,30,31).
What are the key properties of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea?
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 466.63 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 87849611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).