1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea

C17H29N5O2S2 — CID 51518167

IUPAC1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea
SMILESCCCCNC(=S)NNc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cn1
InChIInChI=1S/C17H29N5O2S2/c1-4-5-8-18-17(25)21-20-16-7-6-15(10-19-16)26(23,24)22-11-13(2)9-14(3)12-22/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,19,20)(H2,18,21,25)/t13-,14+
InChIKeyZZTOUYVYBVIAMA-OKILXGFUSA-N
MW399.59 g/mol
LogP2.34
Rot. Bonds7

About 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea

1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea (PubChem CID 51518167) has the molecular formula C17H29N5O2S2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea
PubChem CID51518167
Molecular FormulaC17H29N5O2S2
Molecular Weight399.59 g/mol
Exact Mass399.18
IUPAC Name1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea
SMILESCCCCNC(=S)NNc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cn1
InChIInChI=1S/C17H29N5O2S2/c1-4-5-8-18-17(25)21-20-16-7-6-15(10-19-16)26(23,24)22-11-13(2)9-14(3)12-22/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,19,20)(H2,18,21,25)/t13-,14+
InChIKeyZZTOUYVYBVIAMA-OKILXGFUSA-N
XLogP2.34
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea
CID 40700636
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-propylpyrimidin-2-amine
CID 62143329
1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 29057113
N-butyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268149
N-butyl-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 5268046
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]butane-1-sulfonamide
CID 27521347
N-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 62146923
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
N-(3-butoxypropyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46799032
2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide
CID 98362955

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea?
The IUPAC name of 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea (CID 51518167) is 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea.
What is the SMILES notation for 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea?
The canonical SMILES for 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea is CCCCNC(=S)NNc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cn1.
What is the InChIKey of 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea?
The InChIKey is ZZTOUYVYBVIAMA-OKILXGFUSA-N. The full InChI is InChI=1S/C17H29N5O2S2/c1-4-5-8-18-17(25)21-20-16-7-6-15(10-19-16)26(23,24)22-11-13(2)9-14(3)12-22/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,19,20)(H2,18,21,25)/t13-,14+.
What are the key properties of 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea?
1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea has a molecular weight of 399.59 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea is sourced from PubChem (CID 51518167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).