3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid

C21H33N3O2S — CID 126722275

IUPAC3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1NC(N)=S)C1CCCCC1
InChIInChI=1S/C21H33N3O2S/c1-14(2)13-24(17-7-5-4-6-8-17)19-10-9-16(15(3)11-20(25)26)12-18(19)23-21(22)27/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,25,26)(H3,22,23,27)
InChIKeyCCVCUTPQGIPSPA-UHFFFAOYSA-N
MW391.58 g/mol
LogP4.72
Rot. Bonds8

About 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid

3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid (PubChem CID 126722275) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
PubChem CID126722275
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1NC(N)=S)C1CCCCC1
InChIInChI=1S/C21H33N3O2S/c1-14(2)13-24(17-7-5-4-6-8-17)19-10-9-16(15(3)11-20(25)26)12-18(19)23-21(22)27/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,25,26)(H3,22,23,27)
InChIKeyCCVCUTPQGIPSPA-UHFFFAOYSA-N
XLogP4.72
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid
CID 135171991
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
CID 126722123
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
CID 145220984
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992

Frequently Asked Questions

What is the IUPAC name of 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid (CID 126722275) is 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1NC(N)=S)C1CCCCC1.
What is the InChIKey of 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid?
The InChIKey is CCVCUTPQGIPSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-14(2)13-24(17-7-5-4-6-8-17)19-10-9-16(15(3)11-20(25)26)12-18(19)23-21(22)27/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,25,26)(H3,22,23,27).
What are the key properties of 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid?
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid has a molecular weight of 391.58 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 126722275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).