1-propan-2-yl-3-(4-propoxyphenyl)thiourea

C13H20N2OS — CID 113345148

IUPAC1-propan-2-yl-3-(4-propoxyphenyl)thiourea
SMILESCCCOc1ccc(NC(=S)NC(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-4-9-16-12-7-5-11(6-8-12)15-13(17)14-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,14,15,17)
InChIKeyDDVHIWGSOPSESZ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.17
Rot. Bonds5

About 1-propan-2-yl-3-(4-propoxyphenyl)thiourea

1-propan-2-yl-3-(4-propoxyphenyl)thiourea (PubChem CID 113345148) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-propan-2-yl-3-(4-propoxyphenyl)thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-(4-propoxyphenyl)thiourea
PubChem CID113345148
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-propan-2-yl-3-(4-propoxyphenyl)thiourea
SMILESCCCOc1ccc(NC(=S)NC(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-4-9-16-12-7-5-11(6-8-12)15-13(17)14-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,14,15,17)
InChIKeyDDVHIWGSOPSESZ-UHFFFAOYSA-N
XLogP3.17
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
2,2-dimethyl-N-[(4-propoxyphenyl)carbamothioyl]propanamide
CID 4943273
CID 87125510
CID 87125510
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
N-propan-2-yl-4-propoxyaniline
CID 21311809
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea
CID 23847644
N-[(4-propoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4943225
(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 55059835

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(4-propoxyphenyl)thiourea?
The IUPAC name of 1-propan-2-yl-3-(4-propoxyphenyl)thiourea (CID 113345148) is 1-propan-2-yl-3-(4-propoxyphenyl)thiourea.
What is the SMILES notation for 1-propan-2-yl-3-(4-propoxyphenyl)thiourea?
The canonical SMILES for 1-propan-2-yl-3-(4-propoxyphenyl)thiourea is CCCOc1ccc(NC(=S)NC(C)C)cc1.
What is the InChIKey of 1-propan-2-yl-3-(4-propoxyphenyl)thiourea?
The InChIKey is DDVHIWGSOPSESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-9-16-12-7-5-11(6-8-12)15-13(17)14-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-propan-2-yl-3-(4-propoxyphenyl)thiourea?
1-propan-2-yl-3-(4-propoxyphenyl)thiourea has a molecular weight of 252.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(4-propoxyphenyl)thiourea is sourced from PubChem (CID 113345148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).