N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide

C19H23N3OS — CID 70694456

IUPACN-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(CN)c2)cc1
InChIInChI=1S/C19H23N3OS/c1-19(2,3)15-9-7-14(8-10-15)17(23)22-18(24)21-16-6-4-5-13(11-16)12-20/h4-11H,12,20H2,1-3H3,(H2,21,22,23,24)
InChIKeyRYLAQFGPKGKGAR-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.57
Rot. Bonds3

About N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide

N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide (PubChem CID 70694456) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
PubChem CID70694456
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(CN)c2)cc1
InChIInChI=1S/C19H23N3OS/c1-19(2,3)15-9-7-14(8-10-15)17(23)22-18(24)21-16-6-4-5-13(11-16)12-20/h4-11H,12,20H2,1-3H3,(H2,21,22,23,24)
InChIKeyRYLAQFGPKGKGAR-UHFFFAOYSA-N
XLogP3.57
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.57
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

3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
4-tert-butyl-N-[(5-hydroxynaphthalen-2-yl)carbamothioyl]benzamide
CID 142713593
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide (CID 70694456) is N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(CN)c2)cc1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide?
The InChIKey is RYLAQFGPKGKGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-19(2,3)15-9-7-14(8-10-15)17(23)22-18(24)21-16-6-4-5-13(11-16)12-20/h4-11H,12,20H2,1-3H3,(H2,21,22,23,24).
What are the key properties of N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide?
N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide has a molecular weight of 341.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 70694456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).