1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea

C12H19N3O2S2 — CID 19652353

IUPAC1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
SMILESCCCC(C)NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O2S2/c1-3-4-9(2)14-12(18)15-10-5-7-11(8-6-10)19(13,16)17/h5-9H,3-4H2,1-2H3,(H2,13,16,17)(H2,14,15,18)
InChIKeyKEXWTBGXMFRFSS-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.81
Rot. Bonds5

About 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea

1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea (PubChem CID 19652353) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
PubChem CID19652353
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
SMILESCCCC(C)NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H19N3O2S2/c1-3-4-9(2)14-12(18)15-10-5-7-11(8-6-10)19(13,16)17/h5-9H,3-4H2,1-2H3,(H2,13,16,17)(H2,14,15,18)
InChIKeyKEXWTBGXMFRFSS-UHFFFAOYSA-N
XLogP1.81
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(pentan-2-ylamino)benzenesulfonamide
CID 43193552
1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684466
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
CID 2957361
1-[(1S)-1-pyridin-4-ylethyl]-3-(4-sulfamoylphenyl)thiourea
CID 971707
1-(2-ethylhexyl)-3-(4-sulfamoylphenyl)thiourea
CID 19651786
N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2145598
(2R)-2-amino-N-(4-sulfamoylphenyl)pentanamide
CID 107568013
N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
CID 100610412
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
1-N-[(2S)-pentan-2-yl]-4-N-(4-sulfamoylphenyl)piperidine-1,4-dicarboxamide
CID 41134383

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea (CID 19652353) is 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea is CCCC(C)NC(=S)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is KEXWTBGXMFRFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-3-4-9(2)14-12(18)15-10-5-7-11(8-6-10)19(13,16)17/h5-9H,3-4H2,1-2H3,(H2,13,16,17)(H2,14,15,18).
What are the key properties of 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea?
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 301.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 19652353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).