[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate

C16H18N2O2S — CID 110004688

IUPAC[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(\N)SCc2ccc(CO)cc2)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-15-8-6-14(7-9-15)18-16(17)21-11-13-4-2-12(10-19)3-5-13/h2-9,19H,10-11H2,1H3,(H2,17,18)
InChIKeyDTGAYILVANYFIY-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.07
Rot. Bonds5

About [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate

[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate (PubChem CID 110004688) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
PubChem CID110004688
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
SMILESCOc1ccc(/N=C(\N)SCc2ccc(CO)cc2)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-15-8-6-14(7-9-15)18-16(17)21-11-13-4-2-12(10-19)3-5-13/h2-9,19H,10-11H2,1H3,(H2,17,18)
InChIKeyDTGAYILVANYFIY-UHFFFAOYSA-N
XLogP3.07
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methanol
CID 7738
benzyl N'-phenylcarbamimidothioate
CID 8774856
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
(4-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995626
[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)iodanium
CID 87105153
[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride
CID 110004677
2-(4-methoxyphenyl)guanidine;hydrochloride
CID 22594132
N'-(4-methoxyphenyl)propanimidamide
CID 63174454
(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 91970358
[4-(hydroxymethyl)phenyl]imino-(4-methoxyphenyl)-oxidoazanium
CID 140913976
benzyl N,N-bis[(4-methoxyphenyl)methyl]-N'-(4-phenyldiazenylphenyl)carbamimidothioate
CID 17256377
N'-[[4-(hydroxymethyl)phenyl]methoxy]-2-(4-methoxyphenyl)ethanimidamide
CID 110005966

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?
The IUPAC name of [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate (CID 110004688) is [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?
The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate is COc1ccc(/N=C(\N)SCc2ccc(CO)cc2)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?
The InChIKey is DTGAYILVANYFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-15-8-6-14(7-9-15)18-16(17)21-11-13-4-2-12(10-19)3-5-13/h2-9,19H,10-11H2,1H3,(H2,17,18).
What are the key properties of [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate?
[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate has a molecular weight of 302.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 110004688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).