N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

C19H32N4OS — CID 123235675

IUPACN-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCCNC(=S)NC1CCCC1)N1CCC2CCCC=C2C1
InChIInChI=1S/C19H32N4OS/c24-19(23-13-10-15-6-1-2-7-16(15)14-23)21-12-5-11-20-18(25)22-17-8-3-4-9-17/h7,15,17H,1-6,8-14H2,(H,21,24)(H2,20,22,25)
InChIKeyJUXWSRPHOXGMQI-UHFFFAOYSA-N
MW364.56 g/mol
LogP2.92
Rot. Bonds5

About N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide

N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (PubChem CID 123235675) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
PubChem CID123235675
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC NameN-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCCNC(=S)NC1CCCC1)N1CCC2CCCC=C2C1
InChIInChI=1S/C19H32N4OS/c24-19(23-13-10-15-6-1-2-7-16(15)14-23)21-12-5-11-20-18(25)22-17-8-3-4-9-17/h7,15,17H,1-6,8-14H2,(H,21,24)(H2,20,22,25)
InChIKeyJUXWSRPHOXGMQI-UHFFFAOYSA-N
XLogP2.92
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide (CID 123235675) is N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is O=C(NCCCNC(=S)NC1CCCC1)N1CCC2CCCC=C2C1.
What is the InChIKey of N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JUXWSRPHOXGMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS/c24-19(23-13-10-15-6-1-2-7-16(15)14-23)21-12-5-11-20-18(25)22-17-8-3-4-9-17/h7,15,17H,1-6,8-14H2,(H,21,24)(H2,20,22,25).
What are the key properties of N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide?
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 364.56 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 123235675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).