1-propyl-3-(4-sulfanylphenyl)thiourea

C10H14N2S2 — CID 43836141

IUPAC1-propyl-3-(4-sulfanylphenyl)thiourea
SMILESCCCNC(=S)Nc1ccc(S)cc1
InChIInChI=1S/C10H14N2S2/c1-2-7-11-10(14)12-8-3-5-9(13)6-4-8/h3-6,13H,2,7H2,1H3,(H2,11,12,14)
InChIKeyJERUSNDWNSDOPQ-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.67
Rot. Bonds3

About 1-propyl-3-(4-sulfanylphenyl)thiourea

1-propyl-3-(4-sulfanylphenyl)thiourea (PubChem CID 43836141) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1-propyl-3-(4-sulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-propyl-3-(4-sulfanylphenyl)thiourea
PubChem CID43836141
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name1-propyl-3-(4-sulfanylphenyl)thiourea
SMILESCCCNC(=S)Nc1ccc(S)cc1
InChIInChI=1S/C10H14N2S2/c1-2-7-11-10(14)12-8-3-5-9(13)6-4-8/h3-6,13H,2,7H2,1H3,(H2,11,12,14)
InChIKeyJERUSNDWNSDOPQ-UHFFFAOYSA-N
XLogP2.67
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-propylthiourea
CID 2244101
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
1-(4-methylsulfanylphenyl)-3-propylthiourea
CID 115573736
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea
CID 8668815
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-(6-methoxy-3-pyridinyl)-3-propylthiourea
CID 42992989
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(4-sulfanylphenyl)thiourea?
The IUPAC name of 1-propyl-3-(4-sulfanylphenyl)thiourea (CID 43836141) is 1-propyl-3-(4-sulfanylphenyl)thiourea.
What is the SMILES notation for 1-propyl-3-(4-sulfanylphenyl)thiourea?
The canonical SMILES for 1-propyl-3-(4-sulfanylphenyl)thiourea is CCCNC(=S)Nc1ccc(S)cc1.
What is the InChIKey of 1-propyl-3-(4-sulfanylphenyl)thiourea?
The InChIKey is JERUSNDWNSDOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-2-7-11-10(14)12-8-3-5-9(13)6-4-8/h3-6,13H,2,7H2,1H3,(H2,11,12,14).
What are the key properties of 1-propyl-3-(4-sulfanylphenyl)thiourea?
1-propyl-3-(4-sulfanylphenyl)thiourea has a molecular weight of 226.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(4-sulfanylphenyl)thiourea is sourced from PubChem (CID 43836141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).