1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea

C27H30N3O4PS — CID 20760880

IUPAC1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea
SMILESCCOP(=O)(Cc1ccc(NC(=S)Nc2cc(-c3cc4ccccc4[nH]3)ccc2OC)cc1)OCC
InChIInChI=1S/C27H30N3O4PS/c1-4-33-35(31,34-5-2)18-19-10-13-22(14-11-19)28-27(36)30-25-17-21(12-15-26(25)32-3)24-16-20-8-6-7-9-23(20)29-24/h6-17,29H,4-5,18H2,1-3H3,(H2,28,30,36)
InChIKeyLUHRCFBNDFGIRM-UHFFFAOYSA-N
MW523.60 g/mol
LogP7.42
Rot. Bonds10

About 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea

1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea (PubChem CID 20760880) has the molecular formula C27H30N3O4PS and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea.

Molecular Properties

Compound Name1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea
PubChem CID20760880
Molecular FormulaC27H30N3O4PS
Molecular Weight523.60 g/mol
Exact Mass523.17
IUPAC Name1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea
SMILESCCOP(=O)(Cc1ccc(NC(=S)Nc2cc(-c3cc4ccccc4[nH]3)ccc2OC)cc1)OCC
InChIInChI=1S/C27H30N3O4PS/c1-4-33-35(31,34-5-2)18-19-10-13-22(14-11-19)28-27(36)30-25-17-21(12-15-26(25)32-3)24-16-20-8-6-7-9-23(20)29-24/h6-17,29H,4-5,18H2,1-3H3,(H2,28,30,36)
InChIKeyLUHRCFBNDFGIRM-UHFFFAOYSA-N
XLogP7.42
TPSA84.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea?
The IUPAC name of 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea (CID 20760880) is 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea.
What is the SMILES notation for 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea?
The canonical SMILES for 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea is CCOP(=O)(Cc1ccc(NC(=S)Nc2cc(-c3cc4ccccc4[nH]3)ccc2OC)cc1)OCC.
What is the InChIKey of 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea?
The InChIKey is LUHRCFBNDFGIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3O4PS/c1-4-33-35(31,34-5-2)18-19-10-13-22(14-11-19)28-27(36)30-25-17-21(12-15-26(25)32-3)24-16-20-8-6-7-9-23(20)29-24/h6-17,29H,4-5,18H2,1-3H3,(H2,28,30,36).
What are the key properties of 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea?
1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea has a molecular weight of 523.60 g/mol, XLogP of 7.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(1H-indol-2-yl)-2-methoxyphenyl]thiourea is sourced from PubChem (CID 20760880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).