1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea

C20H28N4O3S3 — CID 42934845

IUPAC1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NNC(=S)NCCc2cccs2)cc1
InChIInChI=1S/C20H28N4O3S3/c1-14(2)13-18(24-30(26,27)17-8-6-15(3)7-9-17)19(25)22-23-20(28)21-11-10-16-5-4-12-29-16/h4-9,12,14,18,24H,10-11,13H2,1-3H3,(H,22,25)(H2,21,23,28)
InChIKeyYGTISFWTPPCWFM-UHFFFAOYSA-N
MW468.67 g/mol
LogP2.49
Rot. Bonds9

About 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea

1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea (PubChem CID 42934845) has the molecular formula C20H28N4O3S3 and a molecular weight of 468.67 g/mol. Its IUPAC name is 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea
PubChem CID42934845
Molecular FormulaC20H28N4O3S3
Molecular Weight468.67 g/mol
Exact Mass468.13
IUPAC Name1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NNC(=S)NCCc2cccs2)cc1
InChIInChI=1S/C20H28N4O3S3/c1-14(2)13-18(24-30(26,27)17-8-6-15(3)7-9-17)19(25)22-23-20(28)21-11-10-16-5-4-12-29-16/h4-9,12,14,18,24H,10-11,13H2,1-3H3,(H,22,25)(H2,21,23,28)
InChIKeyYGTISFWTPPCWFM-UHFFFAOYSA-N
XLogP2.49
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 27770091
2-[(4-bromophenyl)sulfonylamino]-3-methyl-N-(2-thiophen-2-ylethyl)butanamide
CID 42907952
N-[1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 4790158
N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 43002336
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
(2S)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 25362274
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794
benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 55350464
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8939256
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide
CID 55431403

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea?
The IUPAC name of 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea (CID 42934845) is 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NNC(=S)NCCc2cccs2)cc1.
What is the InChIKey of 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea?
The InChIKey is YGTISFWTPPCWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S3/c1-14(2)13-18(24-30(26,27)17-8-6-15(3)7-9-17)19(25)22-23-20(28)21-11-10-16-5-4-12-29-16/h4-9,12,14,18,24H,10-11,13H2,1-3H3,(H,22,25)(H2,21,23,28).
What are the key properties of 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea?
1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea has a molecular weight of 468.67 g/mol, XLogP of 2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-(2-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 42934845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).