CID 158611403

C21H50N4OS — CID 158611403

IUPAC—
SMILESC.CC.CC.CCNC(=S)C1CCCC1=O.CCNc1n[nH]c2c1CCC2.[3H][3H].[H][3H].[H][H].[H][H]
InChIInChI=1S/C8H13N3.C8H13NOS.2C2H6.CH4.4H2/c1-2-9-8-6-4-3-5-7(6)10-11-8;1-2-9-8(11)6-4-3-5-7(6)10;2*1-2;;;;;/h2-5H2,1H3,(H2,9,10,11);6H,2-5H2,1H3,(H,9,11);2*1-2H3;1H4;4*1H/i;;;;;1+2T;1+2;;
InChIKeyHWWOMDJXFURGHF-NNBSXQIOSA-N
MW412.75 g/mol
LogP6.30
Rot. Bonds4

About CID 158611403

CID 158611403 (PubChem CID 158611403) has the molecular formula C21H50N4OS and a molecular weight of 412.75 g/mol.

Molecular Properties

Compound NameCID 158611403
PubChem CID158611403
Molecular FormulaC21H50N4OS
Molecular Weight412.75 g/mol
Exact Mass412.40
IUPAC Name—
SMILESC.CC.CC.CCNC(=S)C1CCCC1=O.CCNc1n[nH]c2c1CCC2.[3H][3H].[H][3H].[H][H].[H][H]
InChIInChI=1S/C8H13N3.C8H13NOS.2C2H6.CH4.4H2/c1-2-9-8-6-4-3-5-7(6)10-11-8;1-2-9-8(11)6-4-3-5-7(6)10;2*1-2;;;;;/h2-5H2,1H3,(H2,9,10,11);6H,2-5H2,1H3,(H,9,11);2*1-2H3;1H4;4*1H/i;;;;;1+2T;1+2;;
InChIKeyHWWOMDJXFURGHF-NNBSXQIOSA-N
XLogP6.30
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 CID 158611403?
The IUPAC name of CID 158611403 (CID 158611403) is not available.
What is the SMILES notation for CID 158611403?
The canonical SMILES for CID 158611403 is C.CC.CC.CCNC(=S)C1CCCC1=O.CCNc1n[nH]c2c1CCC2.[3H][3H].[H][3H].[H][H].[H][H].
What is the InChIKey of CID 158611403?
The InChIKey is HWWOMDJXFURGHF-NNBSXQIOSA-N. The full InChI is InChI=1S/C8H13N3.C8H13NOS.2C2H6.CH4.4H2/c1-2-9-8-6-4-3-5-7(6)10-11-8;1-2-9-8(11)6-4-3-5-7(6)10;2*1-2;;;;;/h2-5H2,1H3,(H2,9,10,11);6H,2-5H2,1H3,(H,9,11);2*1-2H3;1H4;4*1H/i;;;;;1+2T;1+2;;.
What are the key properties of CID 158611403?
CID 158611403 has a molecular weight of 412.75 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158611403 is sourced from PubChem (CID 158611403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).