3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide

C14H17N3O2S — CID 17230908

IUPAC3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1
InChIInChI=1S/C14H17N3O2S/c1-2-15-12(18)10-4-3-5-11(8-10)16-14(20)17-13(19)9-6-7-9/h3-5,8-9H,2,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)
InChIKeyLPFPZVRUZOQHAP-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.66
Rot. Bonds4

About 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide

3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide (PubChem CID 17230908) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide.

Molecular Properties

Compound Name3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide
PubChem CID17230908
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1
InChIInChI=1S/C14H17N3O2S/c1-2-15-12(18)10-4-3-5-11(8-10)16-14(20)17-13(19)9-6-7-9/h3-5,8-9H,2,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)
InChIKeyLPFPZVRUZOQHAP-UHFFFAOYSA-N
XLogP1.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.66
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

N-[(3-acetylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 916714
3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197683
N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
CID 28639674
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17187694
3-acetamido-N-ethylbenzamide
CID 17230670
N-ethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164210
3-(cyclopropanecarbonylamino)-N-prop-2-ynylbenzamide
CID 30600577
3-(cyclohexanecarbonylamino)-N-[2-(ethylamino)ethyl]benzamide
CID 119508589
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
3-(cyclopropanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 40603945
N-methyl-3-(propanoylcarbamothioylamino)benzamide
CID 17233204

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide?
The IUPAC name of 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide (CID 17230908) is 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide.
What is the SMILES notation for 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide?
The canonical SMILES for 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide is CCNC(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1.
What is the InChIKey of 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide?
The InChIKey is LPFPZVRUZOQHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-15-12(18)10-4-3-5-11(8-10)16-14(20)17-13(19)9-6-7-9/h3-5,8-9H,2,6-7H2,1H3,(H,15,18)(H2,16,17,19,20).
What are the key properties of 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide?
3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide has a molecular weight of 291.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide is sourced from PubChem (CID 17230908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).