1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea

C22H30N4OS — CID 163203512

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
SMILESCC(C)COc1ccc(NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H30N4OS/c1-17(2)16-27-21-10-6-19(7-11-21)24-22(28)23-18-4-8-20(9-5-18)26-14-12-25(3)13-15-26/h4-11,17H,12-16H2,1-3H3,(H2,23,24,28)
InChIKeyRQUYULWAVIKZSZ-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.28
Rot. Bonds6

About 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea (PubChem CID 163203512) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
PubChem CID163203512
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
SMILESCC(C)COc1ccc(NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C22H30N4OS/c1-17(2)16-27-21-10-6-19(7-11-21)24-22(28)23-18-4-8-20(9-5-18)26-14-12-25(3)13-15-26/h4-11,17H,12-16H2,1-3H3,(H2,23,24,28)
InChIKeyRQUYULWAVIKZSZ-UHFFFAOYSA-N
XLogP4.28
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 4940469
N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 22778353
2-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]ethanol
CID 82346708
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17110190
1-ethyl-3-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590047
4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2977035
(2S)-2-(4-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 30857195
(2S)-2-(4-methoxyphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 95712950
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea
CID 108888941
1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
2-(4-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 17419365
1-(4-ethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea
CID 25238406

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea (CID 163203512) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea is CC(C)COc1ccc(NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea?
The InChIKey is RQUYULWAVIKZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-17(2)16-27-21-10-6-19(7-11-21)24-22(28)23-18-4-8-20(9-5-18)26-14-12-25(3)13-15-26/h4-11,17H,12-16H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea?
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea has a molecular weight of 398.58 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea is sourced from PubChem (CID 163203512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).