1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea

C24H39ClN8S — CID 87433451

IUPAC1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea
SMILESCCN(CC)c1cc(NCCN(C)CCNC(=S)Nc2ccc(Cl)cc2)nc(N(CC)CC)n1
InChIInChI=1S/C24H39ClN8S/c1-6-32(7-2)22-18-21(29-23(30-22)33(8-3)9-4)26-14-16-31(5)17-15-27-24(34)28-20-12-10-19(25)11-13-20/h10-13,18H,6-9,14-17H2,1-5H3,(H,26,29,30)(H2,27,28,34)
InChIKeyRTMURNXFVPFTMA-UHFFFAOYSA-N
MW507.15 g/mol
LogP4.15
Rot. Bonds14

About 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea

1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea (PubChem CID 87433451) has the molecular formula C24H39ClN8S and a molecular weight of 507.15 g/mol. Its IUPAC name is 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea
PubChem CID87433451
Molecular FormulaC24H39ClN8S
Molecular Weight507.15 g/mol
Exact Mass506.27
IUPAC Name1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea
SMILESCCN(CC)c1cc(NCCN(C)CCNC(=S)Nc2ccc(Cl)cc2)nc(N(CC)CC)n1
InChIInChI=1S/C24H39ClN8S/c1-6-32(7-2)22-18-21(29-23(30-22)33(8-3)9-4)26-14-16-31(5)17-15-27-24(34)28-20-12-10-19(25)11-13-20/h10-13,18H,6-9,14-17H2,1-5H3,(H,26,29,30)(H2,27,28,34)
InChIKeyRTMURNXFVPFTMA-UHFFFAOYSA-N
XLogP4.15
TPSA71.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.15
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
CID 25114808
4-N-[2-(4-chlorophenyl)ethyl]-2-N,2-N-diethyl-6-methylpyrimidine-2,4-diamine
CID 112922602
1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
CID 25115729
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-fluorophenyl)thiourea
CID 25114810
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 25116663
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
1-(4-chlorophenyl)-3-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121074963
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
1-(4-chlorophenyl)-3-[[2-(diethylamino)-4-pyridinyl]methyl]urea
CID 50830215
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea (CID 87433451) is 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea is CCN(CC)c1cc(NCCN(C)CCNC(=S)Nc2ccc(Cl)cc2)nc(N(CC)CC)n1.
What is the InChIKey of 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea?
The InChIKey is RTMURNXFVPFTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClN8S/c1-6-32(7-2)22-18-21(29-23(30-22)33(8-3)9-4)26-14-16-31(5)17-15-27-24(34)28-20-12-10-19(25)11-13-20/h10-13,18H,6-9,14-17H2,1-5H3,(H,26,29,30)(H2,27,28,34).
What are the key properties of 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea?
1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea has a molecular weight of 507.15 g/mol, XLogP of 4.15, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[2,6-bis(diethylamino)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 87433451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).