N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide

C15H21N3OS — CID 26169537

IUPACN-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H21N3OS/c1-5-10-16-14(20)17-12-8-6-11(7-9-12)13(19)18-15(2,3)4/h5-9H,1,10H2,2-4H3,(H,18,19)(H2,16,17,20)
InChIKeyUUVXCJUZPKOTRN-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.69
Rot. Bonds4

About N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide

N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide (PubChem CID 26169537) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
PubChem CID26169537
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C15H21N3OS/c1-5-10-16-14(20)17-12-8-6-11(7-9-12)13(19)18-15(2,3)4/h5-9H,1,10H2,2-4H3,(H,18,19)(H2,16,17,20)
InChIKeyUUVXCJUZPKOTRN-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-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567
N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 28640054
4-[(2-amino-2-methylpropanoyl)amino]-N-prop-2-enylbenzamide
CID 61267193
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 2143475
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
4-N-(4-acetamidophenyl)-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043595
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
4-[(2-bromo-2-methylpropanoyl)amino]-N-tert-butylbenzamide
CID 114327520
N-tert-butyl-4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164162
4-(3,3-dimethylbutylamino)-N-prop-2-enylbenzamide
CID 55156001

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The IUPAC name of N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide (CID 26169537) is N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide.
What is the SMILES notation for N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The canonical SMILES for N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide is C=CCNC(=S)Nc1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The InChIKey is UUVXCJUZPKOTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-5-10-16-14(20)17-12-8-6-11(7-9-12)13(19)18-15(2,3)4/h5-9H,1,10H2,2-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide?
N-tert-butyl-4-(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-4-(prop-2-enylcarbamothioylamino)benzamide is sourced from PubChem (CID 26169537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).