1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea

C12H17N3O2S — CID 43369664

IUPAC1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccccc1OCC(N)=S
InChIInChI=1S/C12H17N3O2S/c1-8(2)14-12(16)15-9-5-3-4-6-10(9)17-7-11(13)18/h3-6,8H,7H2,1-2H3,(H2,13,18)(H2,14,15,16)
InChIKeyOSTFIVUXTJKEOG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.88
Rot. Bonds5

About 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea

1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea (PubChem CID 43369664) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea
PubChem CID43369664
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccccc1OCC(N)=S
InChIInChI=1S/C12H17N3O2S/c1-8(2)14-12(16)15-9-5-3-4-6-10(9)17-7-11(13)18/h3-6,8H,7H2,1-2H3,(H2,13,18)(H2,14,15,16)
InChIKeyOSTFIVUXTJKEOG-UHFFFAOYSA-N
XLogP1.88
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-(2-prop-2-enoxyphenyl)urea
CID 89224365
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
N-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3,3-dimethylbutanamide
CID 43175553
N-[2-(2-amino-2-sulfanylideneethoxy)phenyl]pentanamide
CID 43369499
4-amino-N-(2-ethoxyphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 112511009
2-[2-[[methyl(propan-2-yl)sulfamoyl]amino]phenoxy]ethanethioamide
CID 61453978
N-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-methylthiophene-2-carboxamide
CID 43175560
N-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-6-methylpyridine-3-carboxamide
CID 43369535
N-(2-ethoxyphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
CID 112998813
1-(1-hydroxypropan-2-yl)-3-(2-methoxyphenyl)urea
CID 43417318
1-butan-2-yl-3-(2-methoxyphenyl)urea
CID 19167871
1-[2-(2-methylpropoxy)phenyl]-3-pentan-3-ylurea
CID 47264632

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea (CID 43369664) is 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccccc1OCC(N)=S.
What is the InChIKey of 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea?
The InChIKey is OSTFIVUXTJKEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(2)14-12(16)15-9-5-3-4-6-10(9)17-7-11(13)18/h3-6,8H,7H2,1-2H3,(H2,13,18)(H2,14,15,16).
What are the key properties of 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea?
1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea has a molecular weight of 267.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 43369664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).