3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

C23H34N4S2 — CID 4097992

IUPAC3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1
InChIInChI=1S/C23H34N4S2/c1-4-20-9-5-8-19(2)22(20)24-23(28)27(18-21-10-6-17-29-21)12-7-11-26-15-13-25(3)14-16-26/h5-6,8-10,17H,4,7,11-16,18H2,1-3H3,(H,24,28)
InChIKeyVMSCSMKFMDFLNX-UHFFFAOYSA-N
MW430.69 g/mol
LogP4.46
Rot. Bonds8

About 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4097992) has the molecular formula C23H34N4S2 and a molecular weight of 430.69 g/mol. Its IUPAC name is 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4097992
Molecular FormulaC23H34N4S2
Molecular Weight430.69 g/mol
Exact Mass430.22
IUPAC Name3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1
InChIInChI=1S/C23H34N4S2/c1-4-20-9-5-8-19(2)22(20)24-23(28)27(18-21-10-6-17-29-21)12-7-11-26-15-13-25(3)14-16-26/h5-6,8-10,17H,4,7,11-16,18H2,1-3H3,(H,24,28)
InChIKeyVMSCSMKFMDFLNX-UHFFFAOYSA-N
XLogP4.46
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.69
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
1-(2,6-Diisopropyl-phenyl)-3-{2-phenyl-2-[(thiophen-2-ylmethyl)-amino]-ethyl}-urea
CID 44297198
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800329
N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2543765
1-(3,5-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2917557
1-(9-Thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-3-m-tolyl-thiourea
CID 3218175
1-(9-Thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-3-p-tolyl-thiourea
CID 3218176
1-(2-Ethyl-phenyl)-3-(9-thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-thiourea
CID 3218177

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 4097992) is 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is CCc1cccc(C)c1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1.
What is the InChIKey of 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is VMSCSMKFMDFLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4S2/c1-4-20-9-5-8-19(2)22(20)24-23(28)27(18-21-10-6-17-29-21)12-7-11-26-15-13-25(3)14-16-26/h5-6,8-10,17H,4,7,11-16,18H2,1-3H3,(H,24,28).
What are the key properties of 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 430.69 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4097992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).