3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C20H27N3S2 — CID 4152505

IUPAC3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccccc1NC(=S)N(CCCN1CCCC1)Cc1cccs1
InChIInChI=1S/C20H27N3S2/c1-17-8-2-3-10-19(17)21-20(24)23(16-18-9-6-15-25-18)14-7-13-22-11-4-5-12-22/h2-3,6,8-10,15H,4-5,7,11-14,16H2,1H3,(H,21,24)
InChIKeyAGAMPDNVFQXXLN-UHFFFAOYSA-N
MW373.59 g/mol
LogP4.74
Rot. Bonds7

About 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4152505) has the molecular formula C20H27N3S2 and a molecular weight of 373.59 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4152505
Molecular FormulaC20H27N3S2
Molecular Weight373.59 g/mol
Exact Mass373.16
IUPAC Name3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccccc1NC(=S)N(CCCN1CCCC1)Cc1cccs1
InChIInChI=1S/C20H27N3S2/c1-17-8-2-3-10-19(17)21-20(24)23(16-18-9-6-15-25-18)14-7-13-22-11-4-5-12-22/h2-3,6,8-10,15H,4-5,7,11-14,16H2,1H3,(H,21,24)
InChIKeyAGAMPDNVFQXXLN-UHFFFAOYSA-N
XLogP4.74
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 4086722
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4152505) is 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1ccccc1NC(=S)N(CCCN1CCCC1)Cc1cccs1.
What is the InChIKey of 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is AGAMPDNVFQXXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S2/c1-17-8-2-3-10-19(17)21-20(24)23(16-18-9-6-15-25-18)14-7-13-22-11-4-5-12-22/h2-3,6,8-10,15H,4-5,7,11-14,16H2,1H3,(H,21,24).
What are the key properties of 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 373.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4152505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).