carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate

C17H28N4O2S2 — CID 88677924

IUPACcarbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate
SMILESCOC(=S)NCCCN1CCN(Cc2ccccc2)CC1.NC(=O)S
InChIInChI=1S/C16H25N3OS.CH3NOS/c1-20-16(21)17-8-5-9-18-10-12-19(13-11-18)14-15-6-3-2-4-7-15;2-1(3)4/h2-4,6-7H,5,8-14H2,1H3,(H,17,21);(H3,2,3,4)
InChIKeyJBONUFVGNAUYNN-UHFFFAOYSA-N
MW384.57 g/mol
LogP1.71
Rot. Bonds6

About carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate

carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate (PubChem CID 88677924) has the molecular formula C17H28N4O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate
PubChem CID88677924
Molecular FormulaC17H28N4O2S2
Molecular Weight384.57 g/mol
Exact Mass384.17
IUPAC Namecarbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate
SMILESCOC(=S)NCCCN1CCN(Cc2ccccc2)CC1.NC(=O)S
InChIInChI=1S/C16H25N3OS.CH3NOS/c1-20-16(21)17-8-5-9-18-10-12-19(13-11-18)14-15-6-3-2-4-7-15;2-1(3)4/h2-4,6-7H,5,8-14H2,1H3,(H,17,21);(H3,2,3,4)
InChIKeyJBONUFVGNAUYNN-UHFFFAOYSA-N
XLogP1.71
TPSA70.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
CID 18430905
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methoxybutanamide
CID 120597571
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 119902006
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methoxyethoxy)benzamide
CID 55997633
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 52656160
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546473
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975661
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate?
The IUPAC name of carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate (CID 88677924) is carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate is COC(=S)NCCCN1CCN(Cc2ccccc2)CC1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate?
The InChIKey is JBONUFVGNAUYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.CH3NOS/c1-20-16(21)17-8-5-9-18-10-12-19(13-11-18)14-15-6-3-2-4-7-15;2-1(3)4/h2-4,6-7H,5,8-14H2,1H3,(H,17,21);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate?
carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate has a molecular weight of 384.57 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate is sourced from PubChem (CID 88677924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).