1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea

C24H40N4S2 — CID 131977805

IUPAC1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea
SMILESC=C(C)/C(NC(=S)NCCCCCNC(=S)NC(=C(C)C)/C(C)=C\C)=C(C)\C=C/C
InChIInChI=1S/C24H40N4S2/c1-9-14-20(8)22(18(5)6)28-24(30)26-16-13-11-12-15-25-23(29)27-21(17(3)4)19(7)10-2/h9-10,14H,5,11-13,15-16H2,1-4,6-8H3,(H2,25,27,29)(H2,26,28,30)/b14-9-,19-10-,22-20+
InChIKeyMHKFSFCYSPZZHE-MMQUFJCDSA-N
MW448.75 g/mol
LogP5.77
Rot. Bonds11

About 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea

1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea (PubChem CID 131977805) has the molecular formula C24H40N4S2 and a molecular weight of 448.75 g/mol. Its IUPAC name is 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea.

Molecular Properties

Compound Name1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea
PubChem CID131977805
Molecular FormulaC24H40N4S2
Molecular Weight448.75 g/mol
Exact Mass448.27
IUPAC Name1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea
SMILESC=C(C)/C(NC(=S)NCCCCCNC(=S)NC(=C(C)C)/C(C)=C\C)=C(C)\C=C/C
InChIInChI=1S/C24H40N4S2/c1-9-14-20(8)22(18(5)6)28-24(30)26-16-13-11-12-15-25-23(29)27-21(17(3)4)19(7)10-2/h9-10,14H,5,11-13,15-16H2,1-4,6-8H3,(H2,25,27,29)(H2,26,28,30)/b14-9-,19-10-,22-20+
InChIKeyMHKFSFCYSPZZHE-MMQUFJCDSA-N
XLogP5.77
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea?
The IUPAC name of 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea (CID 131977805) is 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea.
What is the SMILES notation for 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea?
The canonical SMILES for 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea is C=C(C)/C(NC(=S)NCCCCCNC(=S)NC(=C(C)C)/C(C)=C\C)=C(C)\C=C/C.
What is the InChIKey of 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea?
The InChIKey is MHKFSFCYSPZZHE-MMQUFJCDSA-N. The full InChI is InChI=1S/C24H40N4S2/c1-9-14-20(8)22(18(5)6)28-24(30)26-16-13-11-12-15-25-23(29)27-21(17(3)4)19(7)10-2/h9-10,14H,5,11-13,15-16H2,1-4,6-8H3,(H2,25,27,29)(H2,26,28,30)/b14-9-,19-10-,22-20+.
What are the key properties of 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea?
1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea has a molecular weight of 448.75 g/mol, XLogP of 5.77, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-2,4-dimethylhepta-1,3,5-trien-3-yl]-3-[5-[[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]carbamothioylamino]pentyl]thiourea is sourced from PubChem (CID 131977805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).