1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea

C31H39N3S — CID 102167738

IUPAC1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea
SMILESC[C@H](NC(=S)N([C@@H](C)c1ccccc1)[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39N3S/c1-23(26-15-7-4-8-16-26)32-29-21-13-14-22-30(29)34(25(3)28-19-11-6-12-20-28)31(35)33-24(2)27-17-9-5-10-18-27/h4-12,15-20,23-25,29-30,32H,13-14,21-22H2,1-3H3,(H,33,35)/t23-,24-,25-,29-,30-/m0/s1
InChIKeyHKBFPGBBCFPAFM-XEBKLHOTSA-N
MW485.74 g/mol
LogP7.35
Rot. Bonds8

About 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea

1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea (PubChem CID 102167738) has the molecular formula C31H39N3S and a molecular weight of 485.74 g/mol. Its IUPAC name is 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea
PubChem CID102167738
Molecular FormulaC31H39N3S
Molecular Weight485.74 g/mol
Exact Mass485.29
IUPAC Name1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea
SMILESC[C@H](NC(=S)N([C@@H](C)c1ccccc1)[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39N3S/c1-23(26-15-7-4-8-16-26)32-29-21-13-14-22-30(29)34(25(3)28-19-11-6-12-20-28)31(35)33-24(2)27-17-9-5-10-18-27/h4-12,15-20,23-25,29-30,32H,13-14,21-22H2,1-3H3,(H,33,35)/t23-,24-,25-,29-,30-/m0/s1
InChIKeyHKBFPGBBCFPAFM-XEBKLHOTSA-N
XLogP7.35
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.74
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-bis(1-phenylethyl)cyclopentane-1,2-diamine
CID 23154294
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentan-1-ol
CID 10171980
trans-(1R,2R)-2-[[(1S)-1-phenylethyl]amino]cyclopentan-1-ol
CID 10035860
cis-(1R,2S)-2-methyl-N-[(1S)-1-phenylethyl]cyclopentan-1-amine
CID 95377362
trans-(1S,2S)-2-methyl-N-[(1S)-1-phenylethyl]cyclopentan-1-amine
CID 95377360
cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine
CID 58193955
cis-(1S,2R)-2-[[(1R)-1-phenylethyl]amino]cyclobutan-1-ol
CID 10609367
trans-(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 11020794
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 10933381
1-cyclohexyl-3-(1-phenylethyl)thiourea
CID 2788079
1-cyclohexyl-3-[(1S)-1-phenylethyl]thiourea
CID 724020
(1S)-2-[[(1R)-1-phenylethyl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 143582335

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea?
The IUPAC name of 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea (CID 102167738) is 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea.
What is the SMILES notation for 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea?
The canonical SMILES for 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea is C[C@H](NC(=S)N([C@@H](C)c1ccccc1)[C@H]1CCCC[C@@H]1N[C@@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea?
The InChIKey is HKBFPGBBCFPAFM-XEBKLHOTSA-N. The full InChI is InChI=1S/C31H39N3S/c1-23(26-15-7-4-8-16-26)32-29-21-13-14-22-30(29)34(25(3)28-19-11-6-12-20-28)31(35)33-24(2)27-17-9-5-10-18-27/h4-12,15-20,23-25,29-30,32H,13-14,21-22H2,1-3H3,(H,33,35)/t23-,24-,25-,29-,30-/m0/s1.
What are the key properties of 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea?
1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea has a molecular weight of 485.74 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1S)-1-phenylethyl]-1-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 102167738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).