1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea

C19H30N4O3S2 — CID 9220483

IUPAC1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C19H30N4O3S2/c1-3-4-6-11-20-19(27)22-21-18(24)17-14-16(10-9-15(17)2)28(25,26)23-12-7-5-8-13-23/h9-10,14H,3-8,11-13H2,1-2H3,(H,21,24)(H2,20,22,27)
InChIKeyVXDUGWIGGQSAON-UHFFFAOYSA-N
MW426.61 g/mol
LogP2.47
Rot. Bonds7

About 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea

1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea (PubChem CID 9220483) has the molecular formula C19H30N4O3S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea
PubChem CID9220483
Molecular FormulaC19H30N4O3S2
Molecular Weight426.61 g/mol
Exact Mass426.18
IUPAC Name1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C19H30N4O3S2/c1-3-4-6-11-20-19(27)22-21-18(24)17-14-16(10-9-15(17)2)28(25,26)23-12-7-5-8-13-23/h9-10,14H,3-8,11-13H2,1-2H3,(H,21,24)(H2,20,22,27)
InChIKeyVXDUGWIGGQSAON-UHFFFAOYSA-N
XLogP2.47
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
[2-oxo-2-(pentylamino)ethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 9339792
2-fluoro-N-pentyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 4300054
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
CID 28590378
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
2-methyl-5-piperidin-1-ylsulfonyl-N,N-dipropylbenzamide
CID 55347248
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2344795

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea?
The IUPAC name of 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea (CID 9220483) is 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea.
What is the SMILES notation for 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea?
The canonical SMILES for 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C.
What is the InChIKey of 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea?
The InChIKey is VXDUGWIGGQSAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S2/c1-3-4-6-11-20-19(27)22-21-18(24)17-14-16(10-9-15(17)2)28(25,26)23-12-7-5-8-13-23/h9-10,14H,3-8,11-13H2,1-2H3,(H,21,24)(H2,20,22,27).
What are the key properties of 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea?
1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea has a molecular weight of 426.61 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-pentylthiourea is sourced from PubChem (CID 9220483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).