1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea

C9H20N2OS — CID 116507879

IUPAC1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea
SMILESCCNC(=S)N(CC)C(C)COC
InChIInChI=1S/C9H20N2OS/c1-5-10-9(13)11(6-2)8(3)7-12-4/h8H,5-7H2,1-4H3,(H,10,13)
InChIKeyBBMWXYSKBZGCJI-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.24
Rot. Bonds5

About 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea

1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea (PubChem CID 116507879) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea
PubChem CID116507879
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea
SMILESCCNC(=S)N(CC)C(C)COC
InChIInChI=1S/C9H20N2OS/c1-5-10-9(13)11(6-2)8(3)7-12-4/h8H,5-7H2,1-4H3,(H,10,13)
InChIKeyBBMWXYSKBZGCJI-UHFFFAOYSA-N
XLogP1.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.24
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

1,3-diethyl-1-methoxythiourea
CID 130891850
3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62668669
1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea
CID 116507368
2-amino-N,2-diethyl-N-(1-methoxypropan-2-yl)butanamide
CID 79813178
1-ethyl-1-propan-2-yl-3-propylthiourea
CID 116507324
1-ethyl-2-hydroxy-1-(1-methoxypropan-2-yl)guanidine
CID 76944335
3-ethyl-1-pentyl-1-propan-2-ylthiourea
CID 115594194
2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]-2-methylpentanoic acid
CID 55009806
N-ethyl-N-(1-methoxypropan-2-yl)-2-methyl-2-(methylamino)propanamide
CID 62846708
2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]-4-methoxybutanoic acid
CID 62472882
N-ethyl-N-[(2R)-1-methoxypropan-2-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 97219843
4-[ethyl(1-methoxypropan-2-yl)amino]-4-oxobutanoic acid
CID 60949028

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea (CID 116507879) is 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea is CCNC(=S)N(CC)C(C)COC.
What is the InChIKey of 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea?
The InChIKey is BBMWXYSKBZGCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-5-10-9(13)11(6-2)8(3)7-12-4/h8H,5-7H2,1-4H3,(H,10,13).
What are the key properties of 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea?
1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea has a molecular weight of 204.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 116507879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).