1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea

C26H33N5O3S — CID 87995825

IUPAC1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea
SMILESCOc1ccc(N(S)C(=O)NC2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)c(OC)c1
InChIInChI=1S/C26H33N5O3S/c1-30(2)23-16-25(29-21-8-6-5-7-20(21)23)27-17-9-11-18(12-10-17)28-26(32)31(35)22-14-13-19(33-3)15-24(22)34-4/h5-8,13-18,35H,9-12H2,1-4H3,(H,27,29)(H,28,32)
InChIKeyVSAGUODJFFASMA-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.10
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea

1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea (PubChem CID 87995825) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea
PubChem CID87995825
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea
SMILESCOc1ccc(N(S)C(=O)NC2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)c(OC)c1
InChIInChI=1S/C26H33N5O3S/c1-30(2)23-16-25(29-21-8-6-5-7-20(21)23)27-17-9-11-18(12-10-17)28-26(32)31(35)22-14-13-19(33-3)15-24(22)34-4/h5-8,13-18,35H,9-12H2,1-4H3,(H,27,29)(H,28,32)
InChIKeyVSAGUODJFFASMA-UHFFFAOYSA-N
XLogP5.10
TPSA78.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea (CID 87995825) is 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea is COc1ccc(N(S)C(=O)NC2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea?
The InChIKey is VSAGUODJFFASMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-30(2)23-16-25(29-21-8-6-5-7-20(21)23)27-17-9-11-18(12-10-17)28-26(32)31(35)22-14-13-19(33-3)15-24(22)34-4/h5-8,13-18,35H,9-12H2,1-4H3,(H,27,29)(H,28,32).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea?
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea has a molecular weight of 495.65 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-1-sulfanylurea is sourced from PubChem (CID 87995825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).