1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea

C20H29N5OS — CID 166603690

IUPAC1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
SMILESCc1nc(N2CCC(N(C)C(=O)N(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H29N5OS/c1-13-21-18(17-15-7-5-6-8-16(15)27-19(17)22-13)25-11-9-14(10-12-25)24(4)20(26)23(2)3/h14H,5-12H2,1-4H3
InChIKeyVZYQOMKHFBUEOJ-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.46
Rot. Bonds2

About 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea

1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea (PubChem CID 166603690) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
PubChem CID166603690
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC Name1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
SMILESCc1nc(N2CCC(N(C)C(=O)N(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C20H29N5OS/c1-13-21-18(17-15-7-5-6-8-16(15)27-19(17)22-13)25-11-9-14(10-12-25)24(4)20(26)23(2)3/h14H,5-12H2,1-4H3
InChIKeyVZYQOMKHFBUEOJ-UHFFFAOYSA-N
XLogP3.46
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 9282408
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
2-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172900922
methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 17433348
(3S)-1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxylate
CID 2509834
[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol
CID 25181302
12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477905
4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 755725
1-[1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]-3-phenylurea
CID 60570046
2-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 36657321
2-methyl-4-(4-propylpiperazin-4-ium-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4277746

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea?
The IUPAC name of 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea (CID 166603690) is 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea?
The canonical SMILES for 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea is Cc1nc(N2CCC(N(C)C(=O)N(C)C)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea?
The InChIKey is VZYQOMKHFBUEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-13-21-18(17-15-7-5-6-8-16(15)27-19(17)22-13)25-11-9-14(10-12-25)24(4)20(26)23(2)3/h14H,5-12H2,1-4H3.
What are the key properties of 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea?
1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea has a molecular weight of 387.55 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 166603690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).