1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride

C13H23ClN4O2S2 — CID 155559406

IUPAC1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride
SMILESCC(C)(C)NC(=S)Nc1ccc(S(=O)(=O)NCCN)cc1.Cl
InChIInChI=1S/C13H22N4O2S2.ClH/c1-13(2,3)17-12(20)16-10-4-6-11(7-5-10)21(18,19)15-9-8-14;/h4-7,15H,8-9,14H2,1-3H3,(H2,16,17,20);1H
InChIKeyXZVURZKKXSTAMB-UHFFFAOYSA-N
MW366.94 g/mol
LogP1.43
Rot. Bonds5

About 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride

1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride (PubChem CID 155559406) has the molecular formula C13H23ClN4O2S2 and a molecular weight of 366.94 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride
PubChem CID155559406
Molecular FormulaC13H23ClN4O2S2
Molecular Weight366.94 g/mol
Exact Mass366.10
IUPAC Name1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride
SMILESCC(C)(C)NC(=S)Nc1ccc(S(=O)(=O)NCCN)cc1.Cl
InChIInChI=1S/C13H22N4O2S2.ClH/c1-13(2,3)17-12(20)16-10-4-6-11(7-5-10)21(18,19)15-9-8-14;/h4-7,15H,8-9,14H2,1-3H3,(H2,16,17,20);1H
InChIKeyXZVURZKKXSTAMB-UHFFFAOYSA-N
XLogP1.43
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
CID 155549838
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride
CID 155568890
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cyclohexylthiourea
CID 155566999
N-(2-aminoethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 42943458
N-[4-(4-aminobutylsulfamoyl)phenyl]acetamide;hydrochloride
CID 120583378
[4-[(5-hydroxy-5-methylhexyl)sulfamoyl]phenyl]thiourea
CID 142932247
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
N-(2-aminoethyl)-4-ethylbenzenesulfonamide
CID 28753957
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
[4-(3-methoxypropylsulfamoyl)phenyl]thiourea
CID 169358592
4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932898
2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
CID 124749051

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride?
The IUPAC name of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride (CID 155559406) is 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride.
What is the SMILES notation for 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride?
The canonical SMILES for 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride is CC(C)(C)NC(=S)Nc1ccc(S(=O)(=O)NCCN)cc1.Cl.
What is the InChIKey of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride?
The InChIKey is XZVURZKKXSTAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2.ClH/c1-13(2,3)17-12(20)16-10-4-6-11(7-5-10)21(18,19)15-9-8-14;/h4-7,15H,8-9,14H2,1-3H3,(H2,16,17,20);1H.
What are the key properties of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride?
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride has a molecular weight of 366.94 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride is sourced from PubChem (CID 155559406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).