1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea

C14H18N4O2S — CID 7179510

IUPAC1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCC[C@H]2C=NNC2=O)cc1
InChIInChI=1S/C14H18N4O2S/c1-20-12-6-4-11(5-7-12)17-14(21)15-8-2-3-10-9-16-18-13(10)19/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)(H2,15,17,21)/t10-/m0/s1
InChIKeySBTOTSUNFUTHFU-JTQLQIEISA-N
MW306.39 g/mol
LogP1.49
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea

1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea (PubChem CID 7179510) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea
PubChem CID7179510
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCC[C@H]2C=NNC2=O)cc1
InChIInChI=1S/C14H18N4O2S/c1-20-12-6-4-11(5-7-12)17-14(21)15-8-2-3-10-9-16-18-13(10)19/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)(H2,15,17,21)/t10-/m0/s1
InChIKeySBTOTSUNFUTHFU-JTQLQIEISA-N
XLogP1.49
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677333
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
CID 143565339
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 13196132
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea
CID 12005199
1-[2-(1,3,2-dioxaphospholan-2-yloxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 134475077

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea (CID 7179510) is 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea is COc1ccc(NC(=S)NCCC[C@H]2C=NNC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea?
The InChIKey is SBTOTSUNFUTHFU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-20-12-6-4-11(5-7-12)17-14(21)15-8-2-3-10-9-16-18-13(10)19/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)(H2,15,17,21)/t10-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea?
1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea has a molecular weight of 306.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[3-[(4S)-5-oxo-1,4-dihydropyrazol-4-yl]propyl]thiourea is sourced from PubChem (CID 7179510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).