1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea

C8H19N3S — CID 91334989

IUPAC1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea
SMILESCC(N)NC(=S)NCC(C)(C)C
InChIInChI=1S/C8H19N3S/c1-6(9)11-7(12)10-5-8(2,3)4/h6H,5,9H2,1-4H3,(H2,10,11,12)
InChIKeyVEHOXNNNBKHNPP-UHFFFAOYSA-N
MW189.33 g/mol
LogP0.80
Rot. Bonds2

About 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea

1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea (PubChem CID 91334989) has the molecular formula C8H19N3S and a molecular weight of 189.33 g/mol. Its IUPAC name is 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea.

Molecular Properties

Compound Name1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea
PubChem CID91334989
Molecular FormulaC8H19N3S
Molecular Weight189.33 g/mol
Exact Mass189.13
IUPAC Name1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea
SMILESCC(N)NC(=S)NCC(C)(C)C
InChIInChI=1S/C8H19N3S/c1-6(9)11-7(12)10-5-8(2,3)4/h6H,5,9H2,1-4H3,(H2,10,11,12)
InChIKeyVEHOXNNNBKHNPP-UHFFFAOYSA-N
XLogP0.80
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropyl)-3-propan-2-ylthiourea
CID 115591635
1-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]carbamothioylamino]-2,2-dimethylpropyl]thiourea
CID 29057493
(2S)-2-amino-N-(2,2-dimethylpropyl)-4-methylpentanamide;hydrochloride
CID 119709105
1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 17276890
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
N-(2-amino-2-sulfanylideneethyl)-N'-(2,2-dimethylpropyl)oxamide
CID 61167659
(2R)-2-(2,2-dimethylpropylcarbamoylamino)propanoic acid
CID 78971835
2-methylpropyl N-(2,2-dimethylpropyl)carbamate
CID 88893905
(2R)-2-amino-N-(2,2,2-trifluoroethyl)propanethioamide
CID 86722617
N-(2,2-dimethylpropyl)-3-hydroxybutanamide
CID 87908757
(2S)-N-(2,2-dimethylpropyl)-2-(methylamino)propanamide
CID 94523779
1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520307

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea?
The IUPAC name of 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea (CID 91334989) is 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea.
What is the SMILES notation for 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea?
The canonical SMILES for 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea is CC(N)NC(=S)NCC(C)(C)C.
What is the InChIKey of 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea?
The InChIKey is VEHOXNNNBKHNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3S/c1-6(9)11-7(12)10-5-8(2,3)4/h6H,5,9H2,1-4H3,(H2,10,11,12).
What are the key properties of 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea?
1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea has a molecular weight of 189.33 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoethyl)-3-(2,2-dimethylpropyl)thiourea is sourced from PubChem (CID 91334989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).