N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide

C17H28N2OS — CID 81100380

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide
SMILESCC(C)N(CCC(N)=S)C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28N2OS/c1-10(2)19(4-3-15(18)21)17(20)16-13-6-11-5-12(8-13)9-14(16)7-11/h10-14,16H,3-9H2,1-2H3,(H2,18,21)
InChIKeyXIZXSWAYELGLRL-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.97
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide (PubChem CID 81100380) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide
PubChem CID81100380
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide
SMILESCC(C)N(CCC(N)=S)C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28N2OS/c1-10(2)19(4-3-15(18)21)17(20)16-13-6-11-5-12(8-13)9-14(16)7-11/h10-14,16H,3-9H2,1-2H3,(H2,18,21)
InChIKeyXIZXSWAYELGLRL-UHFFFAOYSA-N
XLogP2.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
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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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide (CID 81100380) is N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide is CC(C)N(CCC(N)=S)C(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide?
The InChIKey is XIZXSWAYELGLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-10(2)19(4-3-15(18)21)17(20)16-13-6-11-5-12(8-13)9-14(16)7-11/h10-14,16H,3-9H2,1-2H3,(H2,18,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide has a molecular weight of 308.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yladamantane-2-carboxamide is sourced from PubChem (CID 81100380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).