1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H42N4O7S — CID 10009134

IUPAC1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=S)NCCc2c[nH]c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H34N4S.C6H8O7/c1-30(2)26(22-8-4-3-5-9-22)15-12-20(13-16-26)18-29-25(31)27-17-14-21-19-28-24-11-7-6-10-23(21)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,19-20,28H,12-18H2,1-2H3,(H2,27,29,31);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRWOZKPYHXQDSMG-UHFFFAOYSA-N
MW626.78 g/mol
LogP3.57
Rot. Bonds12

About 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 10009134) has the molecular formula C32H42N4O7S and a molecular weight of 626.78 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID10009134
Molecular FormulaC32H42N4O7S
Molecular Weight626.78 g/mol
Exact Mass626.28
IUPAC Name1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C1(c2ccccc2)CCC(CNC(=S)NCCc2c[nH]c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H34N4S.C6H8O7/c1-30(2)26(22-8-4-3-5-9-22)15-12-20(13-16-26)18-29-25(31)27-17-14-21-19-28-24-11-7-6-10-23(21)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,19-20,28H,12-18H2,1-2H3,(H2,27,29,31);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRWOZKPYHXQDSMG-UHFFFAOYSA-N
XLogP3.57
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 53.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 10009134) is 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C1(c2ccccc2)CCC(CNC(=S)NCCc2c[nH]c3ccccc23)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is RWOZKPYHXQDSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4S.C6H8O7/c1-30(2)26(22-8-4-3-5-9-22)15-12-20(13-16-26)18-29-25(31)27-17-14-21-19-28-24-11-7-6-10-23(21)24;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11,19-20,28H,12-18H2,1-2H3,(H2,27,29,31);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 626.78 g/mol, XLogP of 3.57, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10009134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).