1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea

C18H25ClN8S — CID 87433178

IUPAC1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea
SMILESCN(CCNc1cc(N2CCN2)ncn1)CCN(C(N)=S)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN8S/c1-25(10-11-26(18(20)28)15-4-2-14(19)3-5-15)8-6-21-16-12-17(23-13-22-16)27-9-7-24-27/h2-5,12-13,24H,6-11H2,1H3,(H2,20,28)(H,21,22,23)
InChIKeySTPOKBPGPGRQNE-UHFFFAOYSA-N
MW420.97 g/mol
LogP1.55
Rot. Bonds9

About 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea

1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea (PubChem CID 87433178) has the molecular formula C18H25ClN8S and a molecular weight of 420.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea
PubChem CID87433178
Molecular FormulaC18H25ClN8S
Molecular Weight420.97 g/mol
Exact Mass420.16
IUPAC Name1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea
SMILESCN(CCNc1cc(N2CCN2)ncn1)CCN(C(N)=S)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN8S/c1-25(10-11-26(18(20)28)15-4-2-14(19)3-5-15)8-6-21-16-12-17(23-13-22-16)27-9-7-24-27/h2-5,12-13,24H,6-11H2,1H3,(H2,20,28)(H,21,22,23)
InChIKeySTPOKBPGPGRQNE-UHFFFAOYSA-N
XLogP1.55
TPSA85.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 51.55
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-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-(4-pyrazol-1-ylphenyl)thiourea
CID 87436009
1-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-1-naphthalen-1-ylthiourea
CID 25115501
1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
CID 25114808
N-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 67528799
1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192683
N-[(4-chlorophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856024
(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 95564096
N-[6-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 112857436
N-[2-(2,4-dichlorophenyl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855709
N'-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-N'-methylethane-1,2-diamine
CID 67529044
N-(4-chlorophenyl)-N'-methyl-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 55163626
N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine
CID 167783270

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea (CID 87433178) is 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea is CN(CCNc1cc(N2CCN2)ncn1)CCN(C(N)=S)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea?
The InChIKey is STPOKBPGPGRQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN8S/c1-25(10-11-26(18(20)28)15-4-2-14(19)3-5-15)8-6-21-16-12-17(23-13-22-16)27-9-7-24-27/h2-5,12-13,24H,6-11H2,1H3,(H2,20,28)(H,21,22,23).
What are the key properties of 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea?
1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea has a molecular weight of 420.97 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-[2-[2-[[6-(diazetidin-1-yl)pyrimidin-4-yl]amino]ethyl-methylamino]ethyl]thiourea is sourced from PubChem (CID 87433178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).