2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid

C11H15N3O3S — CID 18622048

IUPAC2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid
SMILESCOc1ccc(NC(N)=S)cc1CCNC(=O)O
InChIInChI=1S/C11H15N3O3S/c1-17-9-3-2-8(14-10(12)18)6-7(9)4-5-13-11(15)16/h2-3,6,13H,4-5H2,1H3,(H,15,16)(H3,12,14,18)
InChIKeyNLTNGMNJTDJBGY-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.16
Rot. Bonds5

About 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid

2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid (PubChem CID 18622048) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid
PubChem CID18622048
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid
SMILESCOc1ccc(NC(N)=S)cc1CCNC(=O)O
InChIInChI=1S/C11H15N3O3S/c1-17-9-3-2-8(14-10(12)18)6-7(9)4-5-13-11(15)16/h2-3,6,13H,4-5H2,1H3,(H,15,16)(H3,12,14,18)
InChIKeyNLTNGMNJTDJBGY-UHFFFAOYSA-N
XLogP1.16
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
N-[2-(5-acetamido-2-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 110790393
N-[2-(5-acetamido-2-methoxyphenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 110790394
1-(3,4-dimethylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217284
2-(5-acetamido-2-methoxyphenyl)acetamide
CID 82494406
N-[3-(3-aminopropyl)-4-methoxyphenyl]acetamide
CID 96659275
[2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid
CID 18621915
2-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 94684158
N-[2-(5-acetamido-2-methoxyphenyl)ethyl]-3-methoxybenzamide
CID 110790375
3-(5-acetamido-2-methoxyphenyl)-2-aminopropanoic acid
CID 82481451
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775

Frequently Asked Questions

What is the IUPAC name of 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid?
The IUPAC name of 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid (CID 18622048) is 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid is COc1ccc(NC(N)=S)cc1CCNC(=O)O.
What is the InChIKey of 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid?
The InChIKey is NLTNGMNJTDJBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-17-9-3-2-8(14-10(12)18)6-7(9)4-5-13-11(15)16/h2-3,6,13H,4-5H2,1H3,(H,15,16)(H3,12,14,18).
What are the key properties of 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid?
2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid has a molecular weight of 269.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid is sourced from PubChem (CID 18622048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).