1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

C18H38N6S2 — CID 102045401

IUPAC1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESCC(C)NC(=S)NCCCN1CCN(CCCNC(=S)NC(C)C)CC1
InChIInChI=1S/C18H38N6S2/c1-15(2)21-17(25)19-7-5-9-23-11-13-24(14-12-23)10-6-8-20-18(26)22-16(3)4/h15-16H,5-14H2,1-4H3,(H2,19,21,25)(H2,20,22,26)
InChIKeyPEZWGGYSRIYHTM-UHFFFAOYSA-N
MW402.68 g/mol
LogP1.13
Rot. Bonds10

About 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (PubChem CID 102045401) has the molecular formula C18H38N6S2 and a molecular weight of 402.68 g/mol. Its IUPAC name is 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
PubChem CID102045401
Molecular FormulaC18H38N6S2
Molecular Weight402.68 g/mol
Exact Mass402.26
IUPAC Name1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESCC(C)NC(=S)NCCCN1CCN(CCCNC(=S)NC(C)C)CC1
InChIInChI=1S/C18H38N6S2/c1-15(2)21-17(25)19-7-5-9-23-11-13-24(14-12-23)10-6-8-20-18(26)22-16(3)4/h15-16H,5-14H2,1-4H3,(H2,19,21,25)(H2,20,22,26)
InChIKeyPEZWGGYSRIYHTM-UHFFFAOYSA-N
XLogP1.13
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide;hydrochloride
CID 16196196
N-butan-2-yl-4-methylpiperazine-1-carbothioamide
CID 3192018
6-Isopropylaminopiperazino-2-carbothioamide
CID 3035805
1-Piperazinecarbothioamide, 4-ethyl-N-propyl-
CID 3191988
4-methyl-N-propylpiperazine-1-carbothioamide
CID 3192029
N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide
CID 3364960
N1,N4-Dibutyl-1,4-piperazinedicarbothioamide
CID 7942508
1-Pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
CID 102045400
1-Tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
CID 102045402
1-Propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
CID 102045403
N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide
CID 2349781
N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride
CID 53350910

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The IUPAC name of 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (CID 102045401) is 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is CC(C)NC(=S)NCCCN1CCN(CCCNC(=S)NC(C)C)CC1.
What is the InChIKey of 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The InChIKey is PEZWGGYSRIYHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N6S2/c1-15(2)21-17(25)19-7-5-9-23-11-13-24(14-12-23)10-6-8-20-18(26)22-16(3)4/h15-16H,5-14H2,1-4H3,(H2,19,21,25)(H2,20,22,26).
What are the key properties of 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea has a molecular weight of 402.68 g/mol, XLogP of 1.13, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is sourced from PubChem (CID 102045401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).