1,1,3-tris(2-methylpropyl)thiourea

C13H28N2S — CID 19653244

IUPAC1,1,3-tris(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H28N2S/c1-10(2)7-14-13(16)15(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3,(H,14,16)
InChIKeyVNRJGCHFGKOPJE-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.13
Rot. Bonds6

About 1,1,3-tris(2-methylpropyl)thiourea

1,1,3-tris(2-methylpropyl)thiourea (PubChem CID 19653244) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 1,1,3-tris(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1,1,3-tris(2-methylpropyl)thiourea
PubChem CID19653244
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name1,1,3-tris(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)N(CC(C)C)CC(C)C
InChIInChI=1S/C13H28N2S/c1-10(2)7-14-13(16)15(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3,(H,14,16)
InChIKeyVNRJGCHFGKOPJE-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea
CID 115594227
1-butyl-1-ethyl-3-(2-methylpropyl)thiourea
CID 115570265
3-tert-butyl-1,1-bis(2-methylpropyl)thiourea
CID 127513083
1-[3-(dimethylamino)propyl]-1-methyl-3-(2-methylpropyl)thiourea
CID 116508678
3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507912
1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea
CID 115591638
1-(2-methoxyethyl)-3-(3-methoxypropyl)-1-(2-methylpropyl)thiourea
CID 115579212
bis(N,N-bis(2-methylpropyl)carbamodithioate);cobalt(2+)
CID 14251991
tris(N,N-bis(2-methylpropyl)carbamodithioate);nickel(3+)
CID 14251923
1-cycloheptyl-1-methyl-3-(2-methylpropyl)thiourea
CID 115576097
1-ethyl-1-(furan-2-ylmethyl)-3-(2-methylpropyl)thiourea
CID 115580733
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris(2-methylpropyl)thiourea?
The IUPAC name of 1,1,3-tris(2-methylpropyl)thiourea (CID 19653244) is 1,1,3-tris(2-methylpropyl)thiourea.
What is the SMILES notation for 1,1,3-tris(2-methylpropyl)thiourea?
The canonical SMILES for 1,1,3-tris(2-methylpropyl)thiourea is CC(C)CNC(=S)N(CC(C)C)CC(C)C.
What is the InChIKey of 1,1,3-tris(2-methylpropyl)thiourea?
The InChIKey is VNRJGCHFGKOPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-10(2)7-14-13(16)15(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3,(H,14,16).
What are the key properties of 1,1,3-tris(2-methylpropyl)thiourea?
1,1,3-tris(2-methylpropyl)thiourea has a molecular weight of 244.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris(2-methylpropyl)thiourea is sourced from PubChem (CID 19653244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).