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

C25H38N6S — CID 87612122

IUPAC1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
SMILESCN(C)c1nc(NC2CCC(CNC(=S)NCC3CCCCC3)CC2)nc2ccccc12
InChIInChI=1S/C25H38N6S/c1-31(2)23-21-10-6-7-11-22(21)29-24(30-23)28-20-14-12-19(13-15-20)17-27-25(32)26-16-18-8-4-3-5-9-18/h6-7,10-11,18-20H,3-5,8-9,12-17H2,1-2H3,(H2,26,27,32)(H,28,29,30)
InChIKeyLEXFKPCZHLRNIP-UHFFFAOYSA-N
MW454.69 g/mol
LogP4.71
Rot. Bonds7

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

1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea (PubChem CID 87612122) has the molecular formula C25H38N6S and a molecular weight of 454.69 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
PubChem CID87612122
Molecular FormulaC25H38N6S
Molecular Weight454.69 g/mol
Exact Mass454.29
IUPAC Name1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
SMILESCN(C)c1nc(NC2CCC(CNC(=S)NCC3CCCCC3)CC2)nc2ccccc12
InChIInChI=1S/C25H38N6S/c1-31(2)23-21-10-6-7-11-22(21)29-24(30-23)28-20-14-12-19(13-15-20)17-27-25(32)26-16-18-8-4-3-5-9-18/h6-7,10-11,18-20H,3-5,8-9,12-17H2,1-2H3,(H2,26,27,32)(H,28,29,30)
InChIKeyLEXFKPCZHLRNIP-UHFFFAOYSA-N
XLogP4.71
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.69
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?
The IUPAC name of 1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea (CID 87612122) is 1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea is CN(C)c1nc(NC2CCC(CNC(=S)NCC3CCCCC3)CC2)nc2ccccc12.
What is the InChIKey of 1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?
The InChIKey is LEXFKPCZHLRNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6S/c1-31(2)23-21-10-6-7-11-22(21)29-24(30-23)28-20-14-12-19(13-15-20)17-27-25(32)26-16-18-8-4-3-5-9-18/h6-7,10-11,18-20H,3-5,8-9,12-17H2,1-2H3,(H2,26,27,32)(H,28,29,30).
What are the key properties of 1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea has a molecular weight of 454.69 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea is sourced from PubChem (CID 87612122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).