1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea

C12H17N2O4PS — CID 134475077

IUPAC1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCOP2OCCO2)cc1
InChIInChI=1S/C12H17N2O4PS/c1-15-11-4-2-10(3-5-11)14-12(20)13-6-7-16-19-17-8-9-18-19/h2-5H,6-9H2,1H3,(H2,13,14,20)
InChIKeyPDWGVKXSGHILAF-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.27
Rot. Bonds6

About 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea

1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 134475077) has the molecular formula C12H17N2O4PS and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea
PubChem CID134475077
Molecular FormulaC12H17N2O4PS
Molecular Weight316.32 g/mol
Exact Mass316.06
IUPAC Name1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCOP2OCCO2)cc1
InChIInChI=1S/C12H17N2O4PS/c1-15-11-4-2-10(3-5-11)14-12(20)13-6-7-16-19-17-8-9-18-19/h2-5H,6-9H2,1H3,(H2,13,14,20)
InChIKeyPDWGVKXSGHILAF-UHFFFAOYSA-N
XLogP2.27
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100584082
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595
1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
CID 143565339
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea (CID 134475077) is 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCCOP2OCCO2)cc1.
What is the InChIKey of 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is PDWGVKXSGHILAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O4PS/c1-15-11-4-2-10(3-5-11)14-12(20)13-6-7-16-19-17-8-9-18-19/h2-5H,6-9H2,1H3,(H2,13,14,20).
What are the key properties of 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea?
1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 316.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 134475077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).