4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione

C18H32N2S — CID 11381294

IUPAC4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione
SMILESCC(C)CC1NC(=S)NC2=C1CCCCCCCCCC2
InChIInChI=1S/C18H32N2S/c1-14(2)13-17-15-11-9-7-5-3-4-6-8-10-12-16(15)19-18(21)20-17/h14,17H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyQPPHDAQGLUKKFZ-UHFFFAOYSA-N
MW308.54 g/mol
LogP5.05
Rot. Bonds2

About 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione

4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione (PubChem CID 11381294) has the molecular formula C18H32N2S and a molecular weight of 308.54 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione
PubChem CID11381294
Molecular FormulaC18H32N2S
Molecular Weight308.54 g/mol
Exact Mass308.23
IUPAC Name4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione
SMILESCC(C)CC1NC(=S)NC2=C1CCCCCCCCCC2
InChIInChI=1S/C18H32N2S/c1-14(2)13-17-15-11-9-7-5-3-4-6-8-10-12-16(15)19-18(21)20-17/h14,17H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyQPPHDAQGLUKKFZ-UHFFFAOYSA-N
XLogP5.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
CID 82075897
(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
1-cyclohexyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958879
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
1,2-bis(2-methylpropyl)cycloheptane
CID 175310859
2-methyl-5-(2-methylpropyl)-3-[1-(oxolan-2-yl)ethyl]imidazolidin-4-one
CID 83243387
(7S)-7-(2-methylpropyl)-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 11820437
7,7-dimethyl-9-(2-methylpropyl)-2,3,4,4b,5,6,8,8a,9,10-decahydro-1H-phenanthren-1-ol
CID 142031692
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
cyclopentane;iron;2-methylpropylcyclopentane
CID 172726896
2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
(2R)-2-(2-methylpropyl)-1,4-diazaspiro[5.6]dodecan-3-one
CID 96592688

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione?
The IUPAC name of 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione (CID 11381294) is 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione?
The canonical SMILES for 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione is CC(C)CC1NC(=S)NC2=C1CCCCCCCCCC2.
What is the InChIKey of 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione?
The InChIKey is QPPHDAQGLUKKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2S/c1-14(2)13-17-15-11-9-7-5-3-4-6-8-10-12-16(15)19-18(21)20-17/h14,17H,3-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione?
4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione has a molecular weight of 308.54 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione is sourced from PubChem (CID 11381294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).