1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea

C19H30ClN5S — CID 100791389

IUPAC1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NC3CCCCCC3)n2)C1
InChIInChI=1S/C19H30ClN5S/c1-13-9-14(2)12-25(11-13)17-10-16(20)22-18(23-17)24-19(26)21-15-7-5-3-4-6-8-15/h10,13-15H,3-9,11-12H2,1-2H3,(H2,21,22,23,24,26)/t13-,14-/m0/s1
InChIKeyMUNCHQSKYGTEFO-KBPBESRZSA-N
MW396.00 g/mol
LogP4.62
Rot. Bonds3

About 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea

1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea (PubChem CID 100791389) has the molecular formula C19H30ClN5S and a molecular weight of 396.00 g/mol. Its IUPAC name is 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
PubChem CID100791389
Molecular FormulaC19H30ClN5S
Molecular Weight396.00 g/mol
Exact Mass395.19
IUPAC Name1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NC3CCCCCC3)n2)C1
InChIInChI=1S/C19H30ClN5S/c1-13-9-14(2)12-25(11-13)17-10-16(20)22-18(23-17)24-19(26)21-15-7-5-3-4-6-8-15/h10,13-15H,3-9,11-12H2,1-2H3,(H2,21,22,23,24,26)/t13-,14-/m0/s1
InChIKeyMUNCHQSKYGTEFO-KBPBESRZSA-N
XLogP4.62
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.00
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791388
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
1-cyclohexyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790971
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775588
1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790839
1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776678
1-[4-chloro-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-ethylthiourea
CID 100774436
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790755
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780615
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea
CID 100790872

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea?
The IUPAC name of 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea (CID 100791389) is 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea.
What is the SMILES notation for 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea?
The canonical SMILES for 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea is C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NC3CCCCCC3)n2)C1.
What is the InChIKey of 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea?
The InChIKey is MUNCHQSKYGTEFO-KBPBESRZSA-N. The full InChI is InChI=1S/C19H30ClN5S/c1-13-9-14(2)12-25(11-13)17-10-16(20)22-18(23-17)24-19(26)21-15-7-5-3-4-6-8-15/h10,13-15H,3-9,11-12H2,1-2H3,(H2,21,22,23,24,26)/t13-,14-/m0/s1.
What are the key properties of 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea?
1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea has a molecular weight of 396.00 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea is sourced from PubChem (CID 100791389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).