2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide

C14H17N3O3S — CID 17351273

IUPAC2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccccc1NC(=S)NC(=O)C1CC1
InChIInChI=1S/C14H17N3O3S/c18-8-7-15-13(20)10-3-1-2-4-11(10)16-14(21)17-12(19)9-5-6-9/h1-4,9,18H,5-8H2,(H,15,20)(H2,16,17,19,21)
InChIKeyPMGKYGXXCNYUDA-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.63
Rot. Bonds5

About 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide

2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide (PubChem CID 17351273) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide
PubChem CID17351273
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccccc1NC(=S)NC(=O)C1CC1
InChIInChI=1S/C14H17N3O3S/c18-8-7-15-13(20)10-3-1-2-4-11(10)16-14(21)17-12(19)9-5-6-9/h1-4,9,18H,5-8H2,(H,15,20)(H2,16,17,19,21)
InChIKeyPMGKYGXXCNYUDA-UHFFFAOYSA-N
XLogP0.63
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorobenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351252
N-(2-hydroxyethyl)-2-[(4-methoxybenzoyl)carbamothioylamino]benzamide
CID 17351262
2-(cyclopropanecarbonylcarbamothioylamino)-N-ethyl-N-phenylbenzamide
CID 17186809
N-(naphthalen-1-ylcarbamothioyl)cyclopropanecarboxamide
CID 916713
1-N,4-N-bis[2-(2-phenylethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 4930342
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
N-(2-hydroxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17351324
N-(2-aminoethyl)-2-(cyclohexanecarbonylamino)benzamide;hydrochloride
CID 120604417
N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17086908
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
N-[(2-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 797213

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide (CID 17351273) is 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1ccccc1NC(=S)NC(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide?
The InChIKey is PMGKYGXXCNYUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-8-7-15-13(20)10-3-1-2-4-11(10)16-14(21)17-12(19)9-5-6-9/h1-4,9,18H,5-8H2,(H,15,20)(H2,16,17,19,21).
What are the key properties of 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide?
2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide has a molecular weight of 307.38 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylcarbamothioylamino)-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 17351273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).