1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea

C23H28N4O2S2 — CID 40857563

IUPAC1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea
SMILESCC[C@@H](CCNC(=S)Nc1ccc(C(C)=O)cc1)NC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H28N4O2S2/c1-4-19(25-23(31)27-21-11-7-18(8-12-21)16(3)29)13-14-24-22(30)26-20-9-5-17(6-10-20)15(2)28/h5-12,19H,4,13-14H2,1-3H3,(H2,24,26,30)(H2,25,27,31)/t19-/m0/s1
InChIKeyKUNBAPOSSSJHJH-IBGZPJMESA-N
MW456.64 g/mol
LogP4.53
Rot. Bonds9

About 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea

1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea (PubChem CID 40857563) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea
PubChem CID40857563
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea
SMILESCC[C@@H](CCNC(=S)Nc1ccc(C(C)=O)cc1)NC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H28N4O2S2/c1-4-19(25-23(31)27-21-11-7-18(8-12-21)16(3)29)13-14-24-22(30)26-20-9-5-17(6-10-20)15(2)28/h5-12,19H,4,13-14H2,1-3H3,(H2,24,26,30)(H2,25,27,31)/t19-/m0/s1
InChIKeyKUNBAPOSSSJHJH-IBGZPJMESA-N
XLogP4.53
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 17279719
1-(4-chlorophenyl)-3-[(3R)-1-[(4-chlorophenyl)carbamoylamino]pentan-3-yl]urea
CID 40625211
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
1-hexan-3-yl-3-phenylthiourea
CID 115596471
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
1-(4-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154
1-(4-acetylphenyl)-3-(1-cyanopropyl)urea
CID 61340054
1-(4-methoxyphenyl)-3-[1-[(4-methoxyphenyl)carbamoylamino]pentan-3-yl]urea
CID 55629361
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624683
1-(4-acetylphenyl)-3-(3-methylpentan-2-yl)urea
CID 61466395
1-(4-acetylphenyl)-3-octan-4-ylurea
CID 106025098

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea (CID 40857563) is 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea is CC[C@@H](CCNC(=S)Nc1ccc(C(C)=O)cc1)NC(=S)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea?
The InChIKey is KUNBAPOSSSJHJH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-4-19(25-23(31)27-21-11-7-18(8-12-21)16(3)29)13-14-24-22(30)26-20-9-5-17(6-10-20)15(2)28/h5-12,19H,4,13-14H2,1-3H3,(H2,24,26,30)(H2,25,27,31)/t19-/m0/s1.
What are the key properties of 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea?
1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea has a molecular weight of 456.64 g/mol, XLogP of 4.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea is sourced from PubChem (CID 40857563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).