trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine

C28H30N2S2 — CID 139255778

IUPACtrans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
SMILESc1ccc(-c2csc(CN[C@H]3CCCC[C@@H]3NCc3cc(-c4ccccc4)cs3)c2)cc1
InChIInChI=1S/C28H30N2S2/c1-3-9-21(10-4-1)23-15-25(31-19-23)17-29-27-13-7-8-14-28(27)30-18-26-16-24(20-32-26)22-11-5-2-6-12-22/h1-6,9-12,15-16,19-20,27-30H,7-8,13-14,17-18H2/t27-,28-/m0/s1
InChIKeyMZZFMIMRQQFPRI-NSOVKSMOSA-N
MW458.70 g/mol
LogP7.33
Rot. Bonds8

About trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine

trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine (PubChem CID 139255778) has the molecular formula C28H30N2S2 and a molecular weight of 458.70 g/mol. Its IUPAC name is trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
PubChem CID139255778
Molecular FormulaC28H30N2S2
Molecular Weight458.70 g/mol
Exact Mass458.19
IUPAC Nametrans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
SMILESc1ccc(-c2csc(CN[C@H]3CCCC[C@@H]3NCc3cc(-c4ccccc4)cs3)c2)cc1
InChIInChI=1S/C28H30N2S2/c1-3-9-21(10-4-1)23-15-25(31-19-23)17-29-27-13-7-8-14-28(27)30-18-26-16-24(20-32-26)22-11-5-2-6-12-22/h1-6,9-12,15-16,19-20,27-30H,7-8,13-14,17-18H2/t27-,28-/m0/s1
InChIKeyMZZFMIMRQQFPRI-NSOVKSMOSA-N
XLogP7.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.70
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine with MolForge

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Related Compounds

Ethan-1,2-diamine, N-[1-(2-thionaphthenyl)cyclohexyl]-N'-methyl-
CID 611997
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-benzyl-amine
CID 11723616
N*1*-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-ethane-1,2-diamine
CID 11778118
N-benzyl-8-[5-[4-(benzylamino)butyl]thiophen-2-yl]octan-1-amine
CID 44424647
1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 44532729
1-[1-(1-benzothiophen-3-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propyl]piperazine
CID 118714015
1-Allyl-4-[phenyl-(4-thiophen-2-yl-phenyl)-methyl]-piperazine
CID 44275523
N-([2,2'-Bithiophen]-5-ylmethyl)adamantan-1-amine
CID 89615541
1,1-diphenyl-N-(thiophen-2-ylmethyl)methanamine
CID 834049
N,N'-bis[(4-thiophen-2-ylphenyl)methyl]ethane-1,2-diamine
CID 118155710
trans-(1R,2R)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 24178959
(2S)-2-(benzhydrylamino)-2-thiophen-2-ylacetonitrile
CID 67052805

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine (CID 139255778) is trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine is c1ccc(-c2csc(CN[C@H]3CCCC[C@@H]3NCc3cc(-c4ccccc4)cs3)c2)cc1.
What is the InChIKey of trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
The InChIKey is MZZFMIMRQQFPRI-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H30N2S2/c1-3-9-21(10-4-1)23-15-25(31-19-23)17-29-27-13-7-8-14-28(27)30-18-26-16-24(20-32-26)22-11-5-2-6-12-22/h1-6,9-12,15-16,19-20,27-30H,7-8,13-14,17-18H2/t27-,28-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine?
trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine has a molecular weight of 458.70 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 139255778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).