1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea

C28H31N5S — CID 174504043

IUPAC1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea
SMILESCN(C)c1cc(NC2CCC(N(C(N)=S)c3cccc4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C28H31N5S/c1-32(2)26-18-27(31-24-12-6-5-11-23(24)26)30-20-14-16-21(17-15-20)33(28(29)34)25-13-7-9-19-8-3-4-10-22(19)25/h3-13,18,20-21H,14-17H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyNKMIZTGEPBATAY-UHFFFAOYSA-N
MW469.66 g/mol
LogP5.93
Rot. Bonds5

About 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea

1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea (PubChem CID 174504043) has the molecular formula C28H31N5S and a molecular weight of 469.66 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea
PubChem CID174504043
Molecular FormulaC28H31N5S
Molecular Weight469.66 g/mol
Exact Mass469.23
IUPAC Name1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea
SMILESCN(C)c1cc(NC2CCC(N(C(N)=S)c3cccc4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C28H31N5S/c1-32(2)26-18-27(31-24-12-6-5-11-23(24)26)30-20-14-16-21(17-15-20)33(28(29)34)25-13-7-9-19-8-3-4-10-22(19)25/h3-13,18,20-21H,14-17H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyNKMIZTGEPBATAY-UHFFFAOYSA-N
XLogP5.93
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea?
The IUPAC name of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea (CID 174504043) is 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea is CN(C)c1cc(NC2CCC(N(C(N)=S)c3cccc4ccccc34)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea?
The InChIKey is NKMIZTGEPBATAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5S/c1-32(2)26-18-27(31-24-12-6-5-11-23(24)26)30-20-14-16-21(17-15-20)33(28(29)34)25-13-7-9-19-8-3-4-10-22(19)25/h3-13,18,20-21H,14-17H2,1-2H3,(H2,29,34)(H,30,31).
What are the key properties of 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea?
1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea has a molecular weight of 469.66 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-naphthalen-1-ylthiourea is sourced from PubChem (CID 174504043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).