4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide

C16H22N2OS — CID 78974487

IUPAC4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(C(=O)c1ccc(C(N)=S)cc1)C1CC1
InChIInChI=1S/C16H22N2OS/c1-11(2)9-10-18(14-7-8-14)16(19)13-5-3-12(4-6-13)15(17)20/h3-6,11,14H,7-10H2,1-2H3,(H2,17,20)
InChIKeyIOMNLBLHRBMQEY-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.97
Rot. Bonds6

About 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide

4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide (PubChem CID 78974487) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide
PubChem CID78974487
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(C(=O)c1ccc(C(N)=S)cc1)C1CC1
InChIInChI=1S/C16H22N2OS/c1-11(2)9-10-18(14-7-8-14)16(19)13-5-3-12(4-6-13)15(17)20/h3-6,11,14H,7-10H2,1-2H3,(H2,17,20)
InChIKeyIOMNLBLHRBMQEY-UHFFFAOYSA-N
XLogP2.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 54875046
4-(bromomethyl)-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 102851269
4-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429258
3-amino-N-cyclopropyl-4-methyl-N-(3-methylbutyl)benzamide
CID 54906107
N-cyclopropyl-3-hydroxy-4-methyl-N-(3-methylbutyl)benzamide
CID 78974536
N-cyclopropyl-3-hydroxy-4-iodo-N-(3-methylbutyl)benzamide
CID 104627610
4-amino-N-cyclopropyl-3-methoxy-N-(3-methylbutyl)benzamide
CID 104782560
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
4-carbamothioyl-N,N-bis(2-methylpropyl)benzamide
CID 61378658
4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62336591
4-amino-N-cyclopentyl-3-hydroxy-N-(3-methylbutyl)benzamide
CID 107075660
N-cyclopropyl-3-methyl-4-(methylamino)-N-(3-methylbutyl)benzamide
CID 78925719

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide (CID 78974487) is 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide is CC(C)CCN(C(=O)c1ccc(C(N)=S)cc1)C1CC1.
What is the InChIKey of 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide?
The InChIKey is IOMNLBLHRBMQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11(2)9-10-18(14-7-8-14)16(19)13-5-3-12(4-6-13)15(17)20/h3-6,11,14H,7-10H2,1-2H3,(H2,17,20).
What are the key properties of 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide?
4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide has a molecular weight of 290.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 78974487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).