N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide

C24H29N5O2S — CID 121238478

IUPACN-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide
SMILESCOc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(C(=S)NC3CCCCC3)n2)cc1
InChIInChI=1S/C24H29N5O2S/c1-30-20-12-8-18(9-13-20)25-22-16-23(26-19-10-14-21(31-2)15-11-19)29(28-22)24(32)27-17-6-4-3-5-7-17/h8-17,26H,3-7H2,1-2H3,(H,25,28)(H,27,32)
InChIKeyUWYSPRYIJSSHEV-UHFFFAOYSA-N
MW451.60 g/mol
LogP5.44
Rot. Bonds7

About N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide

N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide (PubChem CID 121238478) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide
PubChem CID121238478
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC NameN-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide
SMILESCOc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(C(=S)NC3CCCCC3)n2)cc1
InChIInChI=1S/C24H29N5O2S/c1-30-20-12-8-18(9-13-20)25-22-16-23(26-19-10-14-21(31-2)15-11-19)29(28-22)24(32)27-17-6-4-3-5-7-17/h8-17,26H,3-7H2,1-2H3,(H,25,28)(H,27,32)
InChIKeyUWYSPRYIJSSHEV-UHFFFAOYSA-N
XLogP5.44
TPSA72.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[6-(4-methoxyanilino)pyridazin-3-yl]urea
CID 113048333
[3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone
CID 121238403
6-chloro-2-N-cyclohexyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 88570909
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
N-cyclohexyl-6-(3-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109364037
N-cyclopentyl-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109182280
1-cyclohexyl-3-(4-methoxyphenyl)-1-methylthiourea
CID 7939510
6-(cyclohexylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109363881
4-N-cycloheptyl-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149168
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
1-[4-[[6-(cyclohexylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)urea
CID 50753143

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide?
The IUPAC name of N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide (CID 121238478) is N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide is COc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(C(=S)NC3CCCCC3)n2)cc1.
What is the InChIKey of N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide?
The InChIKey is UWYSPRYIJSSHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-30-20-12-8-18(9-13-20)25-22-16-23(26-19-10-14-21(31-2)15-11-19)29(28-22)24(32)27-17-6-4-3-5-7-17/h8-17,26H,3-7H2,1-2H3,(H,25,28)(H,27,32).
What are the key properties of N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide?
N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide has a molecular weight of 451.60 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3,5-bis(4-methoxyanilino)pyrazole-1-carbothioamide is sourced from PubChem (CID 121238478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).