1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea

C13H21N3O3S2 — CID 2716725

IUPAC1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S2/c1-10(2)19-9-3-8-15-13(20)16-11-4-6-12(7-5-11)21(14,17)18/h4-7,10H,3,8-9H2,1-2H3,(H2,14,17,18)(H2,15,16,20)
InChIKeyMTPAYGISJRICEE-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.44
Rot. Bonds7

About 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea

1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2716725) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID2716725
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S2/c1-10(2)19-9-3-8-15-13(20)16-11-4-6-12(7-5-11)21(14,17)18/h4-7,10H,3,8-9H2,1-2H3,(H2,14,17,18)(H2,15,16,20)
InChIKeyMTPAYGISJRICEE-UHFFFAOYSA-N
XLogP1.44
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-1-(4-sulfamoylphenyl)urea
CID 280908
(4-Sulfamoylphenyl)thiourea
CID 716519
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
CID 971923
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
N-cyclohexyl-4-{[(propionylamino)carbothioyl]amino}benzenesulfonamide
CID 1015217
1-Cyclopropyl-3-(4-sulfamoylphenyl)thiourea
CID 891589
1-Cyclohexyl-3-(4-sulfamoylphenyl)thiourea
CID 892446
4-{[(Cycloheptylamino)carbothioyl]amino}benzenesulfonamide
CID 899491
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 943362
N-[({4-[(isopropylamino)sulfonyl]phenyl}amino)carbonothioyl]propanamide
CID 2221969

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea (CID 2716725) is 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea is CC(C)OCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is MTPAYGISJRICEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-10(2)19-9-3-8-15-13(20)16-11-4-6-12(7-5-11)21(14,17)18/h4-7,10H,3,8-9H2,1-2H3,(H2,14,17,18)(H2,15,16,20).
What are the key properties of 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea?
1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 331.46 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxypropyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2716725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).