3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea

C14H33N5S — CID 163987191

IUPAC3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea
SMILESCCCCCN(C)C(=S)NC(CNC)(CNC)CNC
InChIInChI=1S/C14H33N5S/c1-6-7-8-9-19(5)13(20)18-14(10-15-2,11-16-3)12-17-4/h15-17H,6-12H2,1-5H3,(H,18,20)
InChIKeyTXJLWIRLLKATJO-UHFFFAOYSA-N
MW303.52 g/mol
LogP0.38
Rot. Bonds11

About 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea

3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea (PubChem CID 163987191) has the molecular formula C14H33N5S and a molecular weight of 303.52 g/mol. Its IUPAC name is 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea.

Molecular Properties

Compound Name3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea
PubChem CID163987191
Molecular FormulaC14H33N5S
Molecular Weight303.52 g/mol
Exact Mass303.25
IUPAC Name3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea
SMILESCCCCCN(C)C(=S)NC(CNC)(CNC)CNC
InChIInChI=1S/C14H33N5S/c1-6-7-8-9-19(5)13(20)18-14(10-15-2,11-16-3)12-17-4/h15-17H,6-12H2,1-5H3,(H,18,20)
InChIKeyTXJLWIRLLKATJO-UHFFFAOYSA-N
XLogP0.38
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.52
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea?
The IUPAC name of 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea (CID 163987191) is 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea.
What is the SMILES notation for 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea?
The canonical SMILES for 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea is CCCCCN(C)C(=S)NC(CNC)(CNC)CNC.
What is the InChIKey of 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea?
The InChIKey is TXJLWIRLLKATJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H33N5S/c1-6-7-8-9-19(5)13(20)18-14(10-15-2,11-16-3)12-17-4/h15-17H,6-12H2,1-5H3,(H,18,20).
What are the key properties of 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea?
3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea has a molecular weight of 303.52 g/mol, XLogP of 0.38, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea is sourced from PubChem (CID 163987191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).