1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea

C13H21N5O2S2 — CID 71626169

IUPAC1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)N(C)N/C(N)=N/C(C)C)cc1
InChIInChI=1S/C13H21N5O2S2/c1-9(2)15-12(14)16-18(4)13(21)17-22(19,20)11-7-5-10(3)6-8-11/h5-9H,1-4H3,(H,17,21)(H3,14,15,16)
InChIKeyCJHJUWUJPHBKDF-UHFFFAOYSA-N
MW343.48 g/mol
LogP0.72
Rot. Bonds3

About 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea

1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea (PubChem CID 71626169) has the molecular formula C13H21N5O2S2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea
PubChem CID71626169
Molecular FormulaC13H21N5O2S2
Molecular Weight343.48 g/mol
Exact Mass343.11
IUPAC Name1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)N(C)N/C(N)=N/C(C)C)cc1
InChIInChI=1S/C13H21N5O2S2/c1-9(2)15-12(14)16-18(4)13(21)17-22(19,20)11-7-5-10(3)6-8-11/h5-9H,1-4H3,(H,17,21)(H3,14,15,16)
InChIKeyCJHJUWUJPHBKDF-UHFFFAOYSA-N
XLogP0.72
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(4-methylphenyl)sulfonylthiourea
CID 91622634
(4-methylphenyl)sulfonylurea;urea
CID 160676948
1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
1-(dihydroxyamino)-2-(4-methylphenyl)sulfonylguanidine
CID 4610108
(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide
CID 135050887
4-ethyl-N'-[(4-methylphenyl)sulfonylamino]hexanimidamide
CID 175236045
N'-hydroxy-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanimidamide
CID 76953347
1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea
CID 5218659
1-aminopropan-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 110192023
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
CID 54560302

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea?
The IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea (CID 71626169) is 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea is Cc1ccc(S(=O)(=O)NC(=S)N(C)N/C(N)=N/C(C)C)cc1.
What is the InChIKey of 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea?
The InChIKey is CJHJUWUJPHBKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S2/c1-9(2)15-12(14)16-18(4)13(21)17-22(19,20)11-7-5-10(3)6-8-11/h5-9H,1-4H3,(H,17,21)(H3,14,15,16).
What are the key properties of 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea?
1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea has a molecular weight of 343.48 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylphenyl)sulfonyl-1-[(N'-propan-2-ylcarbamimidoyl)amino]thiourea is sourced from PubChem (CID 71626169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).