2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide

C16H18N2S2 — CID 61434453

IUPAC2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CN(Cc1ccsc1)C1CC1
InChIInChI=1S/C16H18N2S2/c17-16(19)15-4-2-1-3-13(15)10-18(14-5-6-14)9-12-7-8-20-11-12/h1-4,7-8,11,14H,5-6,9-10H2,(H2,17,19)
InChIKeyZVKLNKXWOPPKPV-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.55
Rot. Bonds6

About 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide

2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide (PubChem CID 61434453) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
PubChem CID61434453
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CN(Cc1ccsc1)C1CC1
InChIInChI=1S/C16H18N2S2/c17-16(19)15-4-2-1-3-13(15)10-18(14-5-6-14)9-12-7-8-20-11-12/h1-4,7-8,11,14H,5-6,9-10H2,(H2,17,19)
InChIKeyZVKLNKXWOPPKPV-UHFFFAOYSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzohydrazide
CID 63583264
N-[[2-(aminomethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61433648
4-amino-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434027
2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetamide
CID 47288219
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 103912099
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646266
2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434075
5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 79712882
1-(2-chlorophenyl)-3-[cyclopropyl(thiophen-3-ylmethyl)amino]propan-1-one
CID 62644705
N-[(4-iodophenyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 65478755
6-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridin-2-amine
CID 79243021
2-amino-N-cyclopropyl-N-(thiophen-3-ylmethyl)benzamide
CID 55138412

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide (CID 61434453) is 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide is NC(=S)c1ccccc1CN(Cc1ccsc1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is ZVKLNKXWOPPKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c17-16(19)15-4-2-1-3-13(15)10-18(14-5-6-14)9-12-7-8-20-11-12/h1-4,7-8,11,14H,5-6,9-10H2,(H2,17,19).
What are the key properties of 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide?
2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 302.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61434453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).