(3,5-dimethoxyphenyl)sulfanylurea

C9H12N2O3S — CID 174699067

IUPAC(3,5-dimethoxyphenyl)sulfanylurea
SMILESCOc1cc(OC)cc(SNC(N)=O)c1
InChIInChI=1S/C9H12N2O3S/c1-13-6-3-7(14-2)5-8(4-6)15-11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
InChIKeyVBQLJYIQDVZMMP-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.38
Rot. Bonds4

About (3,5-dimethoxyphenyl)sulfanylurea

(3,5-dimethoxyphenyl)sulfanylurea (PubChem CID 174699067) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)sulfanylurea.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)sulfanylurea
PubChem CID174699067
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name(3,5-dimethoxyphenyl)sulfanylurea
SMILESCOc1cc(OC)cc(SNC(N)=O)c1
InChIInChI=1S/C9H12N2O3S/c1-13-6-3-7(14-2)5-8(4-6)15-11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
InChIKeyVBQLJYIQDVZMMP-UHFFFAOYSA-N
XLogP1.38
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethoxybenzene;urea
CID 174919725
methyl (2R)-2-chloro-2-(3,5-dimethoxyphenyl)acetate
CID 94376627
[(E)-1-(3,5-dimethoxyphenyl)ethylideneamino]urea
CID 121221771
3,5-dimethoxybenzoyl fluoride
CID 102051744
2-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 58785891
methyl (2S)-2-(3,5-dimethoxyphenoxy)propanoate
CID 97170688
(3,5-dimethoxyphenyl) 2-aminoprop-2-enoate
CID 174817880
N-(3,5-dimethoxyphenyl)acetamide
CID 702039
N-carbamoyl-2-(3,5-dimethoxyanilino)propanamide
CID 43086081
phosphane;1,3,5-trimethoxybenzene
CID 175232895
(2R)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453759
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453760

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)sulfanylurea?
The IUPAC name of (3,5-dimethoxyphenyl)sulfanylurea (CID 174699067) is (3,5-dimethoxyphenyl)sulfanylurea.
What is the SMILES notation for (3,5-dimethoxyphenyl)sulfanylurea?
The canonical SMILES for (3,5-dimethoxyphenyl)sulfanylurea is COc1cc(OC)cc(SNC(N)=O)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)sulfanylurea?
The InChIKey is VBQLJYIQDVZMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-13-6-3-7(14-2)5-8(4-6)15-11-9(10)12/h3-5H,1-2H3,(H3,10,11,12).
What are the key properties of (3,5-dimethoxyphenyl)sulfanylurea?
(3,5-dimethoxyphenyl)sulfanylurea has a molecular weight of 228.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)sulfanylurea is sourced from PubChem (CID 174699067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).