1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea

C26H25ClN4O4S — CID 71486298

IUPAC1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NNC(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H25ClN4O4S/c1-33-22-12-18(13-23(34-2)24(22)35-3)28-26(36)30-29-25(32)20-15-31(21-7-5-4-6-19(20)21)14-16-8-10-17(27)11-9-16/h4-13,15H,14H2,1-3H3,(H,29,32)(H2,28,30,36)
InChIKeyJIUYCWCHYAAOQG-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.00
Rot. Bonds7

About 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea

1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 71486298) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID71486298
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Name1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NNC(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H25ClN4O4S/c1-33-22-12-18(13-23(34-2)24(22)35-3)28-26(36)30-29-25(32)20-15-31(21-7-5-4-6-19(20)21)14-16-8-10-17(27)11-9-16/h4-13,15H,14H2,1-3H3,(H,29,32)(H2,28,30,36)
InChIKeyJIUYCWCHYAAOQG-UHFFFAOYSA-N
XLogP5.00
TPSA85.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea (CID 71486298) is 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)NNC(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is JIUYCWCHYAAOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-33-22-12-18(13-23(34-2)24(22)35-3)28-26(36)30-29-25(32)20-15-31(21-7-5-4-6-19(20)21)14-16-8-10-17(27)11-9-16/h4-13,15H,14H2,1-3H3,(H,29,32)(H2,28,30,36).
What are the key properties of 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea?
1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 525.03 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-chlorophenyl)methyl]indole-3-carbonyl]amino]-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 71486298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).