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

C25H32N6S — CID 87848678

IUPAC1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea
SMILESCc1cccc(CNC(=S)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIInChI=1S/C25H32N6S/c1-17-7-6-8-18(15-17)16-26-25(32)28-20-13-11-19(12-14-20)27-24-29-22-10-5-4-9-21(22)23(30-24)31(2)3/h4-10,15,19-20H,11-14,16H2,1-3H3,(H2,26,28,32)(H,27,29,30)
InChIKeyDQUPYFFHABHKNT-UHFFFAOYSA-N
MW448.64 g/mol
LogP4.39
Rot. Bonds6

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

1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea (PubChem CID 87848678) has the molecular formula C25H32N6S and a molecular weight of 448.64 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea
PubChem CID87848678
Molecular FormulaC25H32N6S
Molecular Weight448.64 g/mol
Exact Mass448.24
IUPAC Name1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea
SMILESCc1cccc(CNC(=S)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIInChI=1S/C25H32N6S/c1-17-7-6-8-18(15-17)16-26-25(32)28-20-13-11-19(12-14-20)27-24-29-22-10-5-4-9-21(22)23(30-24)31(2)3/h4-10,15,19-20H,11-14,16H2,1-3H3,(H2,26,28,32)(H,27,29,30)
InChIKeyDQUPYFFHABHKNT-UHFFFAOYSA-N
XLogP4.39
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.39
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-[(3-methylphenyl)methyl]thiourea with MolForge

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Related Compounds

1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612155
1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612310
4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carboxamide
CID 68885137
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 69015517
ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate
CID 87613405
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87612122
4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane
CID 158892668
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
CID 68955806
4-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2-methylphenol;methane
CID 161424485
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 87849611
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea?
The IUPAC name of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea (CID 87848678) is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea is Cc1cccc(CNC(=S)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1.
What is the InChIKey of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea?
The InChIKey is DQUPYFFHABHKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6S/c1-17-7-6-8-18(15-17)16-26-25(32)28-20-13-11-19(12-14-20)27-24-29-22-10-5-4-9-21(22)23(30-24)31(2)3/h4-10,15,19-20H,11-14,16H2,1-3H3,(H2,26,28,32)(H,27,29,30).
What are the key properties of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea?
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea has a molecular weight of 448.64 g/mol, XLogP of 4.39, 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-[(3-methylphenyl)methyl]thiourea is sourced from PubChem (CID 87848678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).