N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide

C15H21N3OS — CID 28639567

IUPACN-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H21N3OS/c1-5-9-16-14(20)17-12-8-6-7-11(10-12)13(19)18-15(2,3)4/h5-8,10H,1,9H2,2-4H3,(H,18,19)(H2,16,17,20)
InChIKeyRWLNNRNVMHRDCA-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.69
Rot. Bonds4

About N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide

N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide (PubChem CID 28639567) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
PubChem CID28639567
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H21N3OS/c1-5-9-16-14(20)17-12-8-6-7-11(10-12)13(19)18-15(2,3)4/h5-8,10H,1,9H2,2-4H3,(H,18,19)(H2,16,17,20)
InChIKeyRWLNNRNVMHRDCA-UHFFFAOYSA-N
XLogP2.69
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169537
N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide
CID 28639697
N-[4-(2-formylhydrazinyl)phenyl]-3-(prop-2-enylcarbamothioylamino)benzamide
CID 88779356
3-(2,2-dimethylpropanoylamino)-N-prop-2-enylbenzamide
CID 134057626
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
3-(propanoylamino)-N-prop-2-enylbenzamide
CID 47265411
1-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3-prop-2-enylthiourea
CID 28637708
N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28639659
N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
CID 28639674
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476
N-tert-butyl-3-[(2-methoxyacetyl)amino]benzamide
CID 47251267

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide?
The IUPAC name of N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide (CID 28639567) is N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide.
What is the SMILES notation for N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide?
The canonical SMILES for N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide is C=CCNC(=S)Nc1cccc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide?
The InChIKey is RWLNNRNVMHRDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-5-9-16-14(20)17-12-8-6-7-11(10-12)13(19)18-15(2,3)4/h5-8,10H,1,9H2,2-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide?
N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide has a molecular weight of 291.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide is sourced from PubChem (CID 28639567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).