1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea

C11H21N3S — CID 115594227

IUPAC1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea
SMILESCCN(CC(C)C#N)C(=S)NCC(C)C
InChIInChI=1S/C11H21N3S/c1-5-14(8-10(4)6-12)11(15)13-7-9(2)3/h9-10H,5,7-8H2,1-4H3,(H,13,15)
InChIKeyXVPYKAQDXKKGNC-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.00
Rot. Bonds5

About 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea

1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea (PubChem CID 115594227) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea
PubChem CID115594227
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea
SMILESCCN(CC(C)C#N)C(=S)NCC(C)C
InChIInChI=1S/C11H21N3S/c1-5-14(8-10(4)6-12)11(15)13-7-9(2)3/h9-10H,5,7-8H2,1-4H3,(H,13,15)
InChIKeyXVPYKAQDXKKGNC-UHFFFAOYSA-N
XLogP2.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-tris(2-methylpropyl)thiourea
CID 19653244
1-butyl-1-ethyl-3-(2-methylpropyl)thiourea
CID 115570265
N-(2-cyanopropyl)-N-ethyl-2-(methylamino)acetamide
CID 60962782
3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
CID 55028671
(2S)-2-amino-N-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82961896
1-(2-cyanopropyl)-1-ethyl-2-methylguanidine
CID 62361000
N-(2-cyanopropyl)-N-ethylcyclopentanecarboxamide
CID 51092606
1-ethyl-1,3-bis(3-methylbutyl)thiourea
CID 176585048
2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid
CID 115431021
(2S)-2-amino-N-(2-cyanopropyl)-N-ethylhexanamide
CID 107144573
N-(2-cyanopropyl)-N-ethyl-4-hydrazinylbenzamide
CID 62248085
3-cyano-N-(2-methylpropyl)butanamide
CID 82111297

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea (CID 115594227) is 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea is CCN(CC(C)C#N)C(=S)NCC(C)C.
What is the InChIKey of 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea?
The InChIKey is XVPYKAQDXKKGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-5-14(8-10(4)6-12)11(15)13-7-9(2)3/h9-10H,5,7-8H2,1-4H3,(H,13,15).
What are the key properties of 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea?
1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea has a molecular weight of 227.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115594227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).